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- Double-bond stereo
- 7 of 7 defined stereocentres
(22E)-Cholesta-1,4,22-trien-3-one
C[C@H](/C=C/CC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C
InChI=1S/C27H40O/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/h6,8,13,15,17-19,22-25H,7,9-12,14,16H2,1-5H3/b8-6+/t19-,22+,23-,24+,25+,26+,27-/m1/s1
AJWONNNXQUONDT-UAJHHUEASA-N
CSID:9351560, http://www.chemspider.com/Chemical-Structure.9351560.html (accessed 10:46, 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) = 8.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.25 (Adapted Stein & Brown method) Melting Pt (deg C): 164.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-007 (Modified Grain method) Subcooled liquid VP: 3.13E-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): 0.0005015 log Kow used: 8.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00073327 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 : 3.84E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.158E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.09 (KowWin est) Log Kaw used: -1.804 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.894 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2053 Biowin2 (Non-Linear Model) : 0.0018 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9113 (months ) Biowin4 (Primary Survey Model) : 2.9695 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0180 Biowin6 (MITI Non-Linear Model): 0.0042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8577 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): 0.000417 Pa (3.13E-006 mm Hg) Log Koa (Koawin est ): 9.894 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00719 Octanol/air (Koa) model: 0.00192 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.206 Mackay model : 0.365 Octanol/air (Koa) model: 0.133 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.8904 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 131.4904 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.036 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.976 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 14.312500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 21.312500 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.922 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.291 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.286 (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 = 3.322 (BCF = 2101) log Kow used: 8.09 (estimated) Volatilization from Water: Henry LC: 0.000384 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.965 hours Half-Life from Model Lake : 217.8 hours (9.073 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 0.0101 0.997 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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