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- Double-bond stereo
- 8 of 8 defined stereocentres
(22E)-Ergosta-4,22-dien-3-one
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC\C1=C\C(=O)CC[C@]1(C)[C@H]4CC[C@]23C
InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,17-20,23-26H,9-16H2,1-6H3/b8-7+/t19-,20+,23-,24+,25-,26-,27-,28+/m0/s1
OWYXOXZSAKVGHJ-ADBSWBDJSA-N
Date of deprecation: 12:56, Oct 22, 2013 Reason for deprecation: Deprecate record: there are no supporting data sources.
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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) = 8.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.34 (Adapted Stein & Brown method) Melting Pt (deg C): 164.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.66E-008 (Modified Grain method) Subcooled liquid VP: 2.65E-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): 0.0001151 log Kow used: 8.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00043447 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 : 1.09E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.380E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.72 (KowWin est) Log Kaw used: -1.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.071 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1977 Biowin2 (Non-Linear Model) : 0.0015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8759 (months ) Biowin4 (Primary Survey Model) : 2.9464 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1383 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2221 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): 0.000353 Pa (2.65E-006 mm Hg) Log Koa (Koawin est ): 10.071 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00849 Octanol/air (Koa) model: 0.00289 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.235 Mackay model : 0.404 Octanol/air (Koa) model: 0.188 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 167.1520 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 174.7520 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.768 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.734 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 14.137500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 21.137501 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.945 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.301 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.32 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.378E+006 Log Koc: 6.641 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 = 2.456 (BCF = 285.6) log Kow used: 8.72 (estimated) Volatilization from Water: Henry LC: 0.00109 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.102 hours Half-Life from Model Lake : 200.8 hours (8.368 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 0.00862 0.858 1000 Water 1.39 1.44e+003 1000 Soil 29.8 2.88e+003 1000 Sediment 68.8 1.3e+004 0 Persistence Time: 4.68e+003 hr
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