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ChemSpider ID: |
108752
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Empirical Formula: |
C21H38O6
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Molecular Weight: |
386.5228
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Nominal Mass: |
386
Da
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Average Mass: |
386.5228
Da
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Monoisotopic Mass: |
386.266839
Da
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Systematic Name: |
(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-ethyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione
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SMILES: |
O=C1O[C@@H]([C@@H]([C@H](O)[C@H](C(=O)[C@@H](C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H]1C)C)C)C)CC
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InChI: |
InChI=1/C21H38O6/c1-8-16-12(4)19(24)13(5)17(22)10(2)9-11(3)18(23)14(6)20(25)15(7)21(26)27-16/h10-16,18-20,23-25H,8-9H2,1-7H3/t10-,11+,12+,13+,14-,15-,16-,18+,19+,20+/m1/s1
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InChIKey: |
HQZOLNNEQAKEHT-IBBGRPSABV
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Std. InChI: |
InChI=1S/C21H38O6/c1-8-16-12(4)19(24)13(5)17(22)10(2)9-11(3)18(23)14(6)20(25)15(7)21(26)27-16/h10-16,18-20,23-25H,8-9H2,1-7H3/t10-,11+,12+,13+,14-,15-,16-,18+,19+,20+/m1/s1
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Std. InChIKey: |
HQZOLNNEQAKEHT-IBBGRPSASA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
oxacyclotetradecane-2,10-dione, 14-ethyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-, (3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-
(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-14-ethyl-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyloxacyclotetradecane-2,10-dione
15797-36-1
[RN]
3,5,11-Trihydroxyerythranolid-9-one
6,12-Dideoxy-erythronolide A
6-Deoxyerythronolide B
Erythronolide A, 6,12-dideoxy-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
C03240
CHEBI:16089
LMPK01000001
nchembio824-comp8
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.33
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 550.18 (Adapted Stein & Brown method)
Melting Pt (deg C): 224.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3E-015 (Modified Grain method)
Subcooled liquid VP: 4.17E-013 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 38.13
log Kow used: 2.33 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7422.9 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.37E-013 atm-m3/mole
Group Method: 3.15E-020 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 4.002E-017 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.33 (KowWin est)
Log Kaw used: -11.014 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.344
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2207
Biowin2 (Non-Linear Model) : 0.9890
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9426 (weeks )
Biowin4 (Primary Survey Model) : 3.8852 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7036
Biowin6 (MITI Non-Linear Model): 0.0555
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7578
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 5.56E-011 Pa (4.17E-013 mm Hg)
Log Koa (Koawin est ): 13.344
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.4E+004
Octanol/air (Koa) model: 5.42
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 78.8834 E-12 cm3/molecule-sec
Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.627 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 43.53
Log Koc: 1.639
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.092 (BCF = 12.37)
log Kow used: 2.33 (estimated)
Volatilization from Water:
Henry LC: 2.37E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.857E+009 hours (2.024E+008 days)
Half-Life from Model Lake : 5.298E+010 hours (2.208E+009 days)
Removal In Wastewater Treatment:
Total removal: 2.69 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.60 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.272 3.25 1000
Water 26.7 360 1000
Soil 72.9 720 1000
Sediment 0.143 3.24e+003 0
Persistence Time: 479 hr
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