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- 6 of 8 defined stereocentres
3-Hydroxycholest-7-ene-9-carbonitrile
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3(C2=CCC4[C@@]3(CCC(C4)O)C)C#N)C
InChI=1S/C28H45NO/c1-19(2)7-6-8-20(3)23-11-12-24-25-10-9-21-17-22(30)13-14-27(21,5)28(25,18-29)16-15-26(23,24)4/h10,19-24,30H,6-9,11-17H2,1-5H3/t20-,21?,22?,23-,24+,26-,27+,28-/m1/s1
CXLGIADFEIBZIM-AOXHHFKXSA-N
CSID:19983516, http://www.chemspider.com/Chemical-Structure.19983516.html (accessed 11:39, May 13, 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): 484.80 (Adapted Stein & Brown method) Melting Pt (deg C): 205.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.66E-012 (Modified Grain method) Subcooled liquid VP: 5.42E-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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.94E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.009E-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: -5.547 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.267 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4655 Biowin2 (Non-Linear Model) : 0.0958 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7306 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8577 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1858 Biowin6 (MITI Non-Linear Model): 0.0129 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5613 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): 7.23E-008 Pa (5.42E-010 mm Hg) Log Koa (Koawin est ): 13.267 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 41.5 Octanol/air (Koa) model: 4.54 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.0811 E-12 cm3/molecule-sec Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.564 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.309E+005 Log Koc: 5.920 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: 6.94E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.712E+004 hours (713.3 days) Half-Life from Model Lake : 1.869E+005 hours (7789 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 0.00686 1.7 1000 Water 0.755 4.32e+003 1000 Soil 40.5 8.64e+003 1000 Sediment 58.7 3.89e+004 0 Persistence Time: 1.09e+004 hr
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