Try beta.chemspider
- 4 of 7 defined stereocentres
(6aS,7R,8aR,9aR)-1-Bromo-7-hydroxy-6a-methyl-4,4a,4b,6,6a,7,8,8a,9,9b,10,11-dodecahydro-3H-cyclopropa[1,5]cyclopenta[1,2-a]phenanthren-2(5H)-one
O=C5C(\Br)=C2/C(C1CC[C@@]4([C@H](O)C[C@@H]3[C@@]4(C1CC2)C3)C)CC5
InChI=1S/C19H25BrO2/c1-18-7-6-12-11-3-5-15(21)17(20)13(11)2-4-14(12)19(18)9-10(19)8-16(18)22/h10-12,14,16,22H,2-9H2,1H3/t10-,11?,12?,14?,16+,18+,19+/m0/s1
WOCMVKQFPUVIJT-JBUSXPFPSA-N
CSID:8445663, http://www.chemspider.com/Chemical-Structure.8445663.html (accessed 00:51, 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) = 3.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.49 (Adapted Stein & Brown method) Melting Pt (deg C): 178.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.81E-010 (Modified Grain method) Subcooled liquid VP: 3.06E-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): 17.38 log Kow used: 3.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.01 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 : 3.10E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.160E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.48 (KowWin est) Log Kaw used: -7.897 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.377 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3252 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1341 (months ) Biowin4 (Primary Survey Model) : 3.1564 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3566 Biowin6 (MITI Non-Linear Model): 0.0092 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5748 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): 4.08E-006 Pa (3.06E-008 mm Hg) Log Koa (Koawin est ): 11.377 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.735 Octanol/air (Koa) model: 0.0585 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.964 Mackay model : 0.983 Octanol/air (Koa) model: 0.824 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.4857 E-12 cm3/molecule-sec Half-Life = 0.196 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.356 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.035125 E-17 cm3/molecule-sec Half-Life = 1.107 Days (at 7E11 mol/cm3) Half-Life = 26.571 Hrs Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2710 Log Koc: 3.433 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 = 1.977 (BCF = 94.84) log Kow used: 3.48 (estimated) Volatilization from Water: Henry LC: 3.1E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.61E+006 hours (1.504E+005 days) Half-Life from Model Lake : 3.938E+007 hours (1.641E+006 days) Removal In Wastewater Treatment: Total removal: 12.58 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.40 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 0.0337 4 1000 Water 10.8 1.44e+003 1000 Soil 88.3 2.88e+003 1000 Sediment 0.884 1.3e+004 0 Persistence Time: 2.3e+003 hr
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