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- 8 of 8 defined stereocentres
(5alpha)-5-Hydroxycholest-3-ene-3-carbonitrile
N#C/C1=C/[C@@]4(O)[C@](CC1)([C@@H]3[C@H]([C@@H]2CC[C@H]([C@H](C)CCCC(C)C)[C@@]2(C)CC3)CC4)C
InChI=1S/C28H45NO/c1-19(2)7-6-8-20(3)23-9-10-24-22-12-16-28(30)17-21(18-29)11-15-27(28,5)25(22)13-14-26(23,24)4/h17,19-20,22-25,30H,6-16H2,1-5H3/t20-,22+,23-,24+,25+,26-,27-,28-/m1/s1
RPNMPSBZGONCQA-FRDWVKLBSA-N
CSID:9070147, http://www.chemspider.com/Chemical-Structure.9070147.html (accessed 06:11, May 8, 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) = 7.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 479.38 (Adapted Stein & Brown method) Melting Pt (deg C): 202.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-011 (Modified Grain method) Subcooled liquid VP: 7.92E-010 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): 0.0003574 log Kow used: 7.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.021975 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.16E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.576E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.72 (KowWin est) Log Kaw used: -4.889 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.609 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3068 Biowin2 (Non-Linear Model) : 0.0335 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5707 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7283 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0246 Biowin6 (MITI Non-Linear Model): 0.0048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6940 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): 1.06E-007 Pa (7.92E-010 mm Hg) Log Koa (Koawin est ): 12.609 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 28.4 Octanol/air (Koa) model: 0.998 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.988 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.2571 E-12 cm3/molecule-sec Half-Life = 0.217 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.606 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.056875 E-17 cm3/molecule-sec Half-Life = 20.149 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.983E+005 Log Koc: 5.902 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 = 3.819 (BCF = 6599) log Kow used: 7.72 (estimated) Volatilization from Water: Henry LC: 3.16E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3761 hours (156.7 days) Half-Life from Model Lake : 4.12E+004 hours (1717 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.0169 5.15 1000 Water 0.732 4.32e+003 1000 Soil 42.4 8.64e+003 1000 Sediment 56.9 3.89e+004 0 Persistence Time: 1.13e+004 hr
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