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- Double-bond stereo
- 5 of 8 defined stereocentres
(3beta,9xi,14xi,17xi,22E)-Ergosta-5,7,22-trien-3-ol
CC(C)[C@@H](C)/C=C/[C@@H](C)C2CCC1C\3=C\C=C4\C[C@@H](O)CC[C@]4(C)C/3CC[C@@]12C
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/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24?,25?,26?,27-,28+/m0/s1
DNVPQKQSNYMLRS-KQYMERMZSA-N
Date of deprecation: 16:53, Dec 22, 2011 Reason for deprecation: Deprecate record: prospect artifact
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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) = 8.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.84 (Adapted Stein & Brown method) Melting Pt (deg C): 169.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-009 (Modified Grain method) MP (exp database): 118 deg C Subcooled liquid VP: 8.69E-009 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): 0.0002843 log Kow used: 8.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0053763 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.65E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.909E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.86 (KowWin est) Log Kaw used: -2.171 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.031 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3496 Biowin2 (Non-Linear Model) : 0.0070 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0583 (months ) Biowin4 (Primary Survey Model) : 3.0980 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1085 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6510 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): 1.16E-006 Pa (8.69E-009 mm Hg) Log Koa (Koawin est ): 11.031 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.59 Octanol/air (Koa) model: 0.0264 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 0.678 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 350.7085 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 358.3085 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 21.959 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 21.493 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 235.446243 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 242.446243 E-17 cm3/molecule-sec [Trans-] Half-Life = 7.009 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.807 Min (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.342E+006 Log Koc: 6.370 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 = 2.267 (BCF = 185.1) log Kow used: 8.86 (estimated) Volatilization from Water: Henry LC: 0.000165 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.099 hours Half-Life from Model Lake : 266.3 hours (11.09 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 0.00103 0.101 1000 Water 1.4 1.44e+003 1000 Soil 29.7 2.88e+003 1000 Sediment 68.9 1.3e+004 0 Persistence Time: 4.68e+003 hr
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