- Double-bond stereo
- 7 of 7 defined stereocentres
(22E)-Cholesta-4,22-diene-3,6-dione
CC(C)C\C=C\[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC(=O)\C1=C\C(=O)CC[C@]1(C)[C@H]4CC[C@]23C
InChI=1S/C27H40O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h6,8,15,17-18,20-23H,7,9-14,16H2,1-5H3/b8-6+/t18-,20+,21-,22+,23+,26-,27-/m1/s1
NVIPKLFDPZDMAG-YISBFNOQSA-N
CSID:9885713, http://www.chemspider.com/Chemical-Structure.9885713.html (accessed 10:34, Apr 19, 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) = 8.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 465.46 (Adapted Stein & Brown method) Melting Pt (deg C): 192.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-008 (Modified Grain method) Subcooled liquid VP: 5.73E-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): 0.0002796 log Kow used: 8.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0024652 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 : 1.67E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.885E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.27 (KowWin est) Log Kaw used: -5.166 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.436 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2045 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8535 (months ) Biowin4 (Primary Survey Model) : 2.9242 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0595 Biowin6 (MITI Non-Linear Model): 0.0073 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2226 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): 7.64E-005 Pa (5.73E-007 mm Hg) Log Koa (Koawin est ): 13.436 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0393 Octanol/air (Koa) model: 6.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.586 Mackay model : 0.759 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 164.0626 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 171.6626 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.782 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.748 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] Fraction sorbed to airborne particulates (phi): 0.673 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.475E+005 Log Koc: 5.394 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 = 3.073 (BCF = 1184) log Kow used: 8.27 (estimated) Volatilization from Water: Henry LC: 1.67E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6984 hours (291 days) Half-Life from Model Lake : 7.636E+004 hours (3182 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 0.00872 0.894 1000 Water 1.39 1.44e+003 1000 Soil 30.2 2.88e+003 1000 Sediment 68.4 1.3e+004 0 Persistence Time: 4.72e+003 hr
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