Try beta.chemspider
- 7 of 7 defined stereocentres
(4aR,4bS,6aS,7S,10aS,10bR,11R)-1-Chloro-6a-ethyl-7-hydroxy-11-methyl-4b,5,6,6a,7,8,10a,10b,11,12-decahydro-2(4aH)-chrysenone
O=C1\C=C/[C@H]4/C(=C1/Cl)C[C@H]([C@@H]3[C@@H]4CC[C@]2([C@H]3/C=C\C[C@@H]2O)CC)C
InChI=1S/C21H27ClO2/c1-3-21-10-9-14-13-7-8-17(23)20(22)15(13)11-12(2)19(14)16(21)5-4-6-18(21)24/h4-5,7-8,12-14,16,18-19,24H,3,6,9-11H2,1-2H3/t12-,13-,14-,16+,18+,19-,21+/m1/s1
FISRAPYXBRPHGA-HRQVQZDXSA-N
CSID:9443031, http://www.chemspider.com/Chemical-Structure.9443031.html (accessed 22:57, Jun 15, 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.50 (Adapted Stein & Brown method) Melting Pt (deg C): 173.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.49E-010 (Modified Grain method) Subcooled liquid VP: 1.54E-008 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): 4.651 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1025 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.84E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.406E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -7.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.404 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4526 Biowin2 (Non-Linear Model) : 0.0079 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1848 (months ) Biowin4 (Primary Survey Model) : 3.2004 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2563 Biowin6 (MITI Non-Linear Model): 0.0058 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4425 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): 2.05E-006 Pa (1.54E-008 mm Hg) Log Koa (Koawin est ): 11.404 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.46 Octanol/air (Koa) model: 0.0622 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.981 Mackay model : 0.992 Octanol/air (Koa) model: 0.833 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.2611 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.186 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 22.194807 E-17 cm3/molecule-sec Half-Life = 0.052 Days (at 7E11 mol/cm3) Half-Life = 1.239 Hrs Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9266 Log Koc: 3.967 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 = 2.594 (BCF = 392.6) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 1.84E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.927E+005 hours (2.469E+004 days) Half-Life from Model Lake : 6.465E+006 hours (2.694E+005 days) Removal In Wastewater Treatment: Total removal: 44.19 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.76 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 0.0204 0.814 1000 Water 12.3 1.44e+003 1000 Soil 80.4 2.88e+003 1000 Sediment 7.26 1.3e+004 0 Persistence Time: 1.8e+003 hr
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