Try beta.chemspider
- 9 of 9 defined stereocentres
(1S,3aS,3bR,5aS,6aS,7aR,8aS,8bS,10aS)-8a,10a-Dimethyloctadecahydrocyclopenta[a]cyclopropa[h]phenanthren-1-ol
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(C[C@H]5C[C@H]5C4)C
InChI=1S/C20H32O/c1-19-8-7-17-15(16(19)5-6-18(19)21)4-3-14-10-12-9-13(12)11-20(14,17)2/h12-18,21H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,17-,18-,19-,20-/m0/s1
SDVNQAPIRLBPJV-PEACWCRISA-N
CSID:167441, http://www.chemspider.com/Chemical-Structure.167441.html (accessed 15:14, Apr 26, 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) = 5.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 361.48 (Adapted Stein & Brown method) Melting Pt (deg C): 126.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.39E-007 (Modified Grain method) Subcooled liquid VP: 2.44E-006 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): 1.257 log Kow used: 5.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5305 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.77E-006 atm-m3/mole Group Method: 3.54E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.217E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.35 (KowWin est) Log Kaw used: -3.399 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.749 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4011 Biowin2 (Non-Linear Model) : 0.0318 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2974 (weeks-months) Biowin4 (Primary Survey Model) : 3.2541 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4158 Biowin6 (MITI Non-Linear Model): 0.0607 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6627 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): 0.000325 Pa (2.44E-006 mm Hg) Log Koa (Koawin est ): 8.749 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00922 Octanol/air (Koa) model: 0.000138 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.25 Mackay model : 0.425 Octanol/air (Koa) model: 0.0109 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.0153 E-12 cm3/molecule-sec Half-Life = 0.411 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.934 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.337 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.709E+004 Log Koc: 4.433 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 = 3.417 (BCF = 2615) log Kow used: 5.35 (estimated) Volatilization from Water: Henry LC: 3.54E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2811 hours (117.1 days) Half-Life from Model Lake : 3.081E+004 hours (1284 days) Removal In Wastewater Treatment: Total removal: 86.07 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.34 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 0.192 9.87 1000 Water 8.1 900 1000 Soil 53.1 1.8e+003 1000 Sediment 38.6 8.1e+003 0 Persistence Time: 1.84e+003 hr
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