Try beta.chemspider
- 8 of 8 defined stereocentres
3-[(1aR,5aR,5bS,7aS,8R,10aS,10bR,10cR)-8-Hydroxy-5a,7a-dimethyl-3-oxo-1,1a,3,4,5,5a,5b,6,7,7a,8,9,10,10a,10b,10c-hexadecahydrocyclopenta[a]cyclopropa[l]phenanthren-8-yl]propanoic acid
C[C@]12CCC(=O)C=C1[C@@H]3C[C@@H]3[C@@H]4[C@@H]2CC[C@]5([C@H]4CC[C@]5(CCC(=O)O)O)C
InChI=1S/C23H32O4/c1-21-7-3-13(24)11-18(21)14-12-15(14)20-16(21)4-8-22(2)17(20)5-9-23(22,27)10-6-19(25)26/h11,14-17,20,27H,3-10,12H2,1-2H3,(H,25,26)/t14-,15+,16+,17+,20-,21-,22+,23-/m1/s1
OHZWNMVYJJTNKU-VAFIVCJBSA-N
CSID:142738, http://www.chemspider.com/Chemical-Structure.142738.html (accessed 04:37, Jun 1, 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) = 3.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.21 (Adapted Stein & Brown method) Melting Pt (deg C): 208.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.61E-012 (Modified Grain method) Subcooled liquid VP: 3.23E-010 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): 25.16 log Kow used: 3.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.915 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.71E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.033E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.70 (KowWin est) Log Kaw used: -11.955 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.655 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0979 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0817 (months ) Biowin4 (Primary Survey Model) : 3.2133 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4118 Biowin6 (MITI Non-Linear Model): 0.0419 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1953 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): 4.31E-008 Pa (3.23E-010 mm Hg) Log Koa (Koawin est ): 15.655 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 69.7 Octanol/air (Koa) model: 1.11E+003 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 = 100.7893 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.273 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs 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 : 716.6 Log Koc: 2.855 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: 3.70 (estimated) Volatilization from Water: Henry LC: 2.71E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.17E+010 hours (1.737E+009 days) Half-Life from Model Lake : 4.549E+011 hours (1.895E+010 days) Removal In Wastewater Treatment: Total removal: 18.44 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.21 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 0.000483 2.3 1000 Water 8.92 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.27 1.3e+004 0 Persistence Time: 2.85e+003 hr
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