Try beta.chemspider
- Double-bond stereo
- 2 of 9 defined stereocentres
(3beta,5alpha,9xi,10xi,13xi,14xi,17xi,20xi,22E,24xi)-Ergosta-7,22-dien-3-ol
CC(C)C(C)/C=C/C(C)C1CCC2C1(CCC3C2=CC[C@@H]4C3(CC[C@@H](C4)O)C)C
InChI=1S/C28H46O/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/h7-8,10,18-22,24-26,29H,9,11-17H2,1-6H3/b8-7+/t19?,20?,21-,22-,24?,25?,26?,27?,28?/m0/s1
QOXPZVASXWSKKU-RAVTWDJUSA-N
CSID:4934065, http://www.chemspider.com/Chemical-Structure.4934065.html (accessed 16:07, May 11, 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) = 8.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.95 (Adapted Stein & Brown method) Melting Pt (deg C): 169.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.68E-010 (Modified Grain method) Subcooled liquid VP: 1.14E-008 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): 0.0002336 log Kow used: 8.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0040044 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.95E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.264E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.94 (KowWin est) Log Kaw used: -2.098 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.038 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3486 Biowin2 (Non-Linear Model) : 0.0068 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0539 (months ) Biowin4 (Primary Survey Model) : 3.0951 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0885 Biowin6 (MITI Non-Linear Model): 0.0024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6580 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): 1.52E-006 Pa (1.14E-008 mm Hg) Log Koa (Koawin est ): 11.038 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.97 Octanol/air (Koa) model: 0.0268 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.994 Octanol/air (Koa) model: 0.682 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 182.6316 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 190.2316 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.703 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.675 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 56.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 63.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.491 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.437 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.99 (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 = 2.151 (BCF = 141.4) log Kow used: 8.94 (estimated) Volatilization from Water: Henry LC: 0.000195 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.033 hours Half-Life from Model Lake : 255.1 hours (10.63 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 0.00365 0.364 1000 Water 1.39 1.44e+003 1000 Soil 29.9 2.88e+003 1000 Sediment 68.7 1.3e+004 0 Persistence Time: 4.7e+003 hr
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