Try beta.chemspider
- Double-bond stereo
- 6 of 6 defined stereocentres
(3R,3aR,8S,11bR)-3-[(2R,3E,5R)-5,6-Dimethyl-3-hepten-2-yl]-3a,6-dimethyl-2,3,3a,7,8,9,10,11b-octahydro-1H-cyclopenta[a]anthracen-8-ol
O[C@H]2CCc1cc3c(c(c1C2)C)\C=C/[C@]4([C@H]3CC[C@@H]4[C@@H](/C=C/[C@H](C)C(C)C)C)C
InChI=1S/C28H40O/c1-17(2)18(3)7-8-19(4)26-11-12-27-25-15-21-9-10-22(29)16-24(21)20(5)23(25)13-14-28(26,27)6/h7-8,13-15,17-19,22,26-27,29H,9-12,16H2,1-6H3/b8-7+/t18-,19+,22-,26+,27-,28+/m0/s1
GWOAMHMYCJRYMO-NIDOPEEVSA-N
CSID:9478916, http://www.chemspider.com/Chemical-Structure.9478916.html (accessed 11:19, May 22, 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) = 9.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.14 (Adapted Stein & Brown method) Melting Pt (deg C): 183.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.12E-011 (Modified Grain method) Subcooled liquid VP: 2.29E-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): 6.836e-005 log Kow used: 9.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00010034 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.869E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.61 (KowWin est) Log Kaw used: -4.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.905 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7541 Biowin2 (Non-Linear Model) : 0.2966 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9800 (months ) Biowin4 (Primary Survey Model) : 2.9832 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3398 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6282 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): 3.05E-007 Pa (2.29E-009 mm Hg) Log Koa (Koawin est ): 13.905 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.83 Octanol/air (Koa) model: 19.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 175.4235 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 183.0235 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.732 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.701 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 15.100000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 22.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.821 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.245 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 2.505E+006 Log Koc: 6.399 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 = 1.234 (BCF = 17.16) log Kow used: 9.61 (estimated) Volatilization from Water: Henry LC: 1.24E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 937.6 hours (39.07 days) Half-Life from Model Lake : 1.039E+004 hours (433.1 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00789 0.811 1000 Water 1.38 1.44e+003 1000 Soil 30.2 2.88e+003 1000 Sediment 68.4 1.3e+004 0 Persistence Time: 4.73e+003 hr
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