Try beta.chemspider
- 8 of 8 defined stereocentres
(2S,4aR,4bR,6aS,6bS,10aS,11aS,11bS)-6b-Acetyl-4a,6a-dimethyl-2,3,4,4a,4b,5,6,6a,6b,7,8,9,10,10a,11,11a,11b,12-octadecahydro-1H-indeno[2,1-a]phenanthren-2-yl acetate
CC(=O)[C@@]12CCCC[C@H]1C[C@@H]3[C@@]2(CC[C@@H]4[C@@H]3CC=C5[C@@]4(CC[C@@H](C5)OC(=O)C)C)C
InChI=1S/C27H40O3/c1-17(28)27-12-6-5-7-20(27)16-24-22-9-8-19-15-21(30-18(2)29)10-13-25(19,3)23(22)11-14-26(24,27)4/h8,20-24H,5-7,9-16H2,1-4H3/t20-,21-,22-,23+,24-,25-,26-,27-/m0/s1
HONOKMUVEQPOAM-XGZDTJBZSA-N
CSID:10068025, http://www.chemspider.com/Chemical-Structure.10068025.html (accessed 04:55, 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) = 5.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.80 (Adapted Stein & Brown method) Melting Pt (deg C): 190.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.7E-009 (Modified Grain method) Subcooled liquid VP: 4.19E-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): 0.02114 log Kow used: 5.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.36177 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.978E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.95 (KowWin est) Log Kaw used: -4.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.321 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1803 Biowin2 (Non-Linear Model) : 0.0122 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7687 (months ) Biowin4 (Primary Survey Model) : 2.9989 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4360 Biowin6 (MITI Non-Linear Model): 0.0547 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9014 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): 5.59E-005 Pa (4.19E-007 mm Hg) Log Koa (Koawin est ): 10.321 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0537 Octanol/air (Koa) model: 0.00514 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.66 Mackay model : 0.811 Octanol/air (Koa) model: 0.291 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 126.5049 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.015 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.735 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.248E+005 Log Koc: 5.628 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.266E-002 L/mol-sec Kb Half-Life at pH 8: 128.021 days Kb Half-Life at pH 7: 3.505 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.883 (BCF = 7631) log Kow used: 5.95 (estimated) Volatilization from Water: Henry LC: 1.04E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1146 hours (47.73 days) Half-Life from Model Lake : 1.267E+004 hours (527.8 days) Removal In Wastewater Treatment: Total removal: 91.93 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.16 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 0.016 1.31 1000 Water 3.17 1.44e+003 1000 Soil 38.5 2.88e+003 1000 Sediment 58.3 1.3e+004 0 Persistence Time: 3.72e+003 hr
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