Try beta.chemspider
- 5 of 5 defined stereocentres
(1R,4aS,4bR,10bS,12aS)-12a-Methyl-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydro-1,8-chrysenediol
C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC[C@H]2O)O
InChI=1S/C19H26O2/c1-19-10-9-15-14-8-6-13(20)11-12(14)5-7-16(15)17(19)3-2-4-18(19)21/h6,8,11,15-18,20-21H,2-5,7,9-10H2,1H3/t15-,16-,17+,18-,19+/m1/s1
JJKPSTJJBVJKKQ-FQBWVUSXSA-N
CSID:2298539, http://www.chemspider.com/Chemical-Structure.2298539.html (accessed 23:35, 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) = 4.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.14 (Adapted Stein & Brown method) Melting Pt (deg C): 159.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.41E-009 (Modified Grain method) Subcooled liquid VP: 1.07E-007 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): 29.6 log Kow used: 4.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.58 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.83E-011 atm-m3/mole Group Method: 1.99E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.615E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.43 (KowWin est) Log Kaw used: -8.705 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.135 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8111 Biowin2 (Non-Linear Model) : 0.5984 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4208 (weeks-months) Biowin4 (Primary Survey Model) : 3.3131 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2683 Biowin6 (MITI Non-Linear Model): 0.0909 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4554 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): 1.43E-005 Pa (1.07E-007 mm Hg) Log Koa (Koawin est ): 13.135 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.21 Octanol/air (Koa) model: 3.35 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.884 Mackay model : 0.944 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 130.1574 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.986 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.914 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.957E+004 Log Koc: 4.471 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 = 2.714 (BCF = 517.8) log Kow used: 4.43 (estimated) Volatilization from Water: Henry LC: 1.99E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.979E+008 hours (2.075E+007 days) Half-Life from Model Lake : 5.432E+009 hours (2.263E+008 days) Removal In Wastewater Treatment: Total removal: 52.30 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.80 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 0.000144 1.97 1000 Water 10.2 900 1000 Soil 83.3 1.8e+003 1000 Sediment 6.51 8.1e+003 0 Persistence Time: 1.97e+003 hr
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