Try beta.chemspider
- 4 of 4 defined stereocentres
(3S,3bS,6aS,7R)-3,6a,7-Trihydroxy-2,2,3b-trimethyl-4-methylene-3,3b,4,6,6a,7-hexahydro-1H-cyclopenta[a]pentalene-1,5(2H)-dione
O=C3/C(=C)[C@@]2(/C1=C(/C(=O)C([C@H]1O)(C)C)[C@@H](O)[C@]2(O)C3)C
InChI=1S/C15H18O5/c1-6-7(16)5-15(20)11(18)8-9(14(6,15)4)12(19)13(2,3)10(8)17/h11-12,18-20H,1,5H2,2-4H3/t11-,12+,14-,15-/m1/s1
JFWLAFHHNSFQBT-AYRXBEOTSA-N
CSID:9812427, http://www.chemspider.com/Chemical-Structure.9812427.html (accessed 13:09, Apr 25, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -1.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 435.15 (Adapted Stein & Brown method) Melting Pt (deg C): 182.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.71E-011 (Modified Grain method) Subcooled liquid VP: 2.49E-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): 1.556e+005 log Kow used: -1.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1527e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.28E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.344E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.14 (KowWin est) Log Kaw used: -13.526 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.386 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3944 Biowin2 (Non-Linear Model) : 0.0083 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2228 (months ) Biowin4 (Primary Survey Model) : 3.2003 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7030 Biowin6 (MITI Non-Linear Model): 0.3673 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1117 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): 3.32E-007 Pa (2.49E-009 mm Hg) Log Koa (Koawin est ): 12.386 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.04 Octanol/air (Koa) model: 0.597 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.979 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 182.0728 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.705 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.568750 E-17 cm3/molecule-sec Half-Life = 0.151 Days (at 7E11 mol/cm3) Half-Life = 3.634 Hrs Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: -1.14 (estimated) Volatilization from Water: Henry LC: 7.28E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.342E+012 hours (5.59E+010 days) Half-Life from Model Lake : 1.464E+013 hours (6.099E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 3.73e-006 1.02 1000 Water 49.5 1.44e+003 1000 Soil 50.5 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.17e+003 hr
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