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- Double-bond stereo
- 8 of 8 defined stereocentres
(5alpha,22E)-Cholesta-1,22-dien-3-one
C[C@H](/C=C/CC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C=CC(=O)C4)C)C
InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h6,8,13,15,18-20,22-25H,7,9-12,14,16-17H2,1-5H3/b8-6+/t19-,20+,22+,23-,24+,25+,26+,27-/m1/s1
NMNGXZAVNGFGJR-BHWJTTKVSA-N
CSID:10208625, http://www.chemspider.com/Chemical-Structure.10208625.html (accessed 07:27, Apr 29, 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) = 8.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.36 (Adapted Stein & Brown method) Melting Pt (deg C): 164.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.43E-007 (Modified Grain method) Subcooled liquid VP: 3.87E-006 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): 0.0004122 log Kow used: 8.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00054627 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.93E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.747E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.17 (KowWin est) Log Kaw used: -1.548 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.718 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2044 Biowin2 (Non-Linear Model) : 0.0018 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9069 (months ) Biowin4 (Primary Survey Model) : 2.9666 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0020 Biowin6 (MITI Non-Linear Model): 0.0043 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8648 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): 0.000516 Pa (3.87E-006 mm Hg) Log Koa (Koawin est ): 9.718 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00581 Octanol/air (Koa) model: 0.00128 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.174 Mackay model : 0.317 Octanol/air (Koa) model: 0.093 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 145.5278 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 153.1278 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.882 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.838 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.175000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.174999 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.088 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.363 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.246 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.648E+006 Log Koc: 6.423 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 = 3.206 (BCF = 1605) log Kow used: 8.17 (estimated) Volatilization from Water: Henry LC: 0.000693 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.649 hours Half-Life from Model Lake : 203.8 hours (8.493 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.00967 0.956 1000 Water 1.4 1.44e+003 1000 Soil 29.9 2.88e+003 1000 Sediment 68.7 1.3e+004 0 Persistence Time: 4.67e+003 hr
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