Try beta.chemspider
- 7 of 7 defined stereocentres
4-Bromocholest-4-en-3-one
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C(C(=O)CC[C@]34C)Br)C
InChI=1S/C27H43BrO/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(28)24(29)14-16-27(23,5)22(19)13-15-26(20,21)4/h17-22H,6-16H2,1-5H3/t18-,19+,20-,21+,22+,26-,27-/m1/s1
DMRIADVFXVXWLL-OLZFZNDLSA-N
CSID:4954048, http://www.chemspider.com/Chemical-Structure.4954048.html (accessed 22:36, Apr 23, 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) = 8.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 465.78 (Adapted Stein & Brown method) Melting Pt (deg C): 194.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.37E-009 (Modified Grain method) Subcooled liquid VP: 5.63E-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): 3.014e-005 log Kow used: 8.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00017944 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 : 1.85E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.896E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.91 (KowWin est) Log Kaw used: -2.121 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.031 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1197 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7570 (months ) Biowin4 (Primary Survey Model) : 2.8852 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0606 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3191 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): 7.51E-005 Pa (5.63E-007 mm Hg) Log Koa (Koawin est ): 11.031 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.04 Octanol/air (Koa) model: 0.0264 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.591 Mackay model : 0.762 Octanol/air (Koa) model: 0.678 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.5165 E-12 cm3/molecule-sec Half-Life = 0.177 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.121 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.159250 E-17 cm3/molecule-sec Half-Life = 7.196 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.676 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.469E+006 Log Koc: 6.650 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 = 2.195 (BCF = 156.5) log Kow used: 8.91 (estimated) Volatilization from Water: Henry LC: 0.000185 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.011 hours Half-Life from Model Lake : 278.8 hours (11.62 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0349 4.14 1000 Water 1.36 1.44e+003 1000 Soil 31.3 2.88e+003 1000 Sediment 67.3 1.3e+004 0 Persistence Time: 4.84e+003 hr
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