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ChemSpider ID: |
4582118
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Empirical Formula: |
C29H42O6
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Molecular Weight: |
486.6402
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Nominal Mass: |
486
Da
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Average Mass: |
486.6402
Da
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Monoisotopic Mass: |
486.298139
Da
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Systematic Name: |
(5R,6R,7S,8R,9R,12S,13E,16S,18S,19S)-4,7,19-trihydroxy-2,6,8,12,14,16,18-heptamethyl-6,7,8,9,10,11,12,15,16,17,18,19-dodecahydro-1,19:5,9-diepoxybenzo[18]annulen-3(5H)-one
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SMILES: |
O=C/2C(\O)=C3/C/1=C/[C@@](O)(O/C\1=C\2C)[C@@H](C)C[C@H](C)CC(=C/[C@@H](C)CC[C@H]4O[C@@H]3[C@@H]([C@@H](O)[C@H]4C)C)/C
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InChI: |
InChI=1/C29H42O6/c1-14-8-9-22-18(5)24(30)19(6)28(34-22)23-21-13-29(33,17(4)12-16(3)11-15(2)10-14)35-27(21)20(7)25(31)26(23)32/h10,13-14,16-19,22,24,28,30,32-33H,8-9,11-12H2,1-7H3/b15-10+/t14-,16+,17-,18-,19+,22+,24-,28+,29+/m0/s1
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InChIKey: |
HKLDUJXJTQJSEJ-OLXNOMCWBE
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Std. InChI: |
InChI=1S/C29H42O6/c1-14-8-9-22-18(5)24(30)19(6)28(34-22)23-21-13-29(33,17(4)12-16(3)11-15(2)10-14)35-27(21)20(7)25(31)26(23)32/h10,13-14,16-19,22,24,28,30,32-33H,8-9,11-12H2,1-7H3/b15-10+/t14-,16+,17-,18-,19+,22+,24-,28+,29+/m0/s1
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Std. InChIKey: |
HKLDUJXJTQJSEJ-OLXNOMCWSA-N
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Edit
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
Edit
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
nchembio.2007.53-comp3
NSC716244
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.19
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 624.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 270.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.44E-018 (Modified Grain method)
Subcooled liquid VP: 1.23E-015 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): 0.03202
log Kow used: 5.19 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.0705 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.96E-014 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 4.879E-017 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.19 (KowWin est)
Log Kaw used: -12.096 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.286
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0385
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1917 (months )
Biowin4 (Primary Survey Model) : 3.2094 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0314
Biowin6 (MITI Non-Linear Model): 0.0002
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0075
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.64E-013 Pa (1.23E-015 mm Hg)
Log Koa (Koawin est ): 17.286
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.83E+007
Octanol/air (Koa) model: 4.74E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 282.5066 E-12 cm3/molecule-sec
Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 27.260 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 82.974998 E-17 cm3/molecule-sec
Half-Life = 0.014 Days (at 7E11 mol/cm3)
Half-Life = 19.888 Min
Reaction With Nitrate Radicals May Be Important!
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 : 153.8
Log Koc: 2.187
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 = 3.299 (BCF = 1989)
log Kow used: 5.19 (estimated)
Volatilization from Water:
Henry LC: 1.96E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.59E+010 hours (2.746E+009 days)
Half-Life from Model Lake : 7.189E+011 hours (2.995E+010 days)
Removal In Wastewater Treatment:
Total removal: 82.88 percent
Total biodegradation: 0.71 percent
Total sludge adsorption: 82.17 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 0.00475 0.243 1000
Water 7.58 1.44e+003 1000
Soil 57.6 2.88e+003 1000
Sediment 34.8 1.3e+004 0
Persistence Time: 2.42e+003 hr
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