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ChemSpider ID: |
558811
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Empirical Formula: |
C19H18O7
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Molecular Weight: |
358.342
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Nominal Mass: |
358
Da
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Average Mass: |
358.342
Da
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Monoisotopic Mass: |
358.105253
Da
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Systematic Name: |
(2R,4E,4aS,7aS,10aR)-4-(4-hydroxy-3-methoxybenzylidene)tetrahydro-2,7a-methanofuro[3,4-c]pyrano[3,2-b]pyran-3,8(2H)-dione
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SMILES: |
O=C2OC[C@]45O[C@H]3C(=O)\C(=C\c1ccc(O)c(OC)c1)[C@@H]5OCC[C@@]24C3
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InChI: |
InChI=1/C19H18O7/c1-23-13-7-10(2-3-12(13)20)6-11-15(21)14-8-18-4-5-24-16(11)19(18,26-14)9-25-17(18)22/h2-3,6-7,14,16,20H,4-5,8-9H2,1H3/b11-6-/t14-,16+,18-,19-/m1/s1
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InChIKey: |
CQSNWXGNQFOKPO-LPVHPJMEBL
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Std. InChI: |
InChI=1S/C19H18O7/c1-23-13-7-10(2-3-12(13)20)6-11-15(21)14-8-18-4-5-24-16(11)19(18,26-14)9-25-17(18)22/h2-3,6-7,14,16,20H,4-5,8-9H2,1H3/b11-6-/t14-,16+,18-,19-/m1/s1
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Std. InChIKey: |
CQSNWXGNQFOKPO-LPVHPJMESA-N
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Edit
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
8H-2,7a-methano-10H-furo[3,4-c]pyrano[3,2-b]pyran-3,8(2H)-dione, tetrahydro-4-[(4-hydroxy-3-methoxyphenyl)methylene]-, (2R,4E,4aS,7aS,10aR)-
polygalolide A
rel-(2R,4E,4aS,7aS,10aR)-4-(4-hydroxy-3-methoxybenzylidene)tetrahydro-2,7a-methanofuro[3,4-c]pyrano[3,2-b]pyran-3,8-dione
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -0.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 514.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 219.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.18E-011 (Modified Grain method)
Subcooled liquid VP: 1.41E-009 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): 1.896e+004
log Kow used: -0.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4803.6 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Phenols
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.90E-019 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.935E-016 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.63 (KowWin est)
Log Kaw used: -16.926 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.296
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0569
Biowin2 (Non-Linear Model) : 0.0037
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0817 (months )
Biowin4 (Primary Survey Model) : 3.3279 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6402
Biowin6 (MITI Non-Linear Model): 0.2593
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1487
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): 1.88E-007 Pa (1.41E-009 mm Hg)
Log Koa (Koawin est ): 16.296
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 16
Octanol/air (Koa) model: 4.85E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.998
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 171.9321 E-12 cm3/molecule-sec
Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.747 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec
Half-Life = 0.084 Days (at 7E11 mol/cm3)
Half-Life = 2.015 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 35
Log Koc: 1.544
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 = 0.500 (BCF = 3.162)
log Kow used: -0.63 (estimated)
Volatilization from Water:
Henry LC: 2.9E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.822E+015 hours (1.592E+014 days)
Half-Life from Model Lake : 4.169E+016 hours (1.737E+015 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 3.07e-009 0.858 1000
Water 49.3 1.44e+003 1000
Soil 50.6 2.88e+003 1000
Sediment 0.0961 1.3e+004 0
Persistence Time: 1.17e+003 hr
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