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- 8 of 8 defined stereocentres
(3beta,5alpha,24R)-4-Methyleneergost-8(14)-en-3-ol
C[C@H](CC[C@@H](C)C(C)C)[C@H]1CCC2=C3CC[C@H]4C(=C)[C@H](CC[C@@]4([C@H]3CC[C@]12C)C)O
InChI=1S/C29H48O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h18-20,23-24,26-27,30H,5,8-17H2,1-4,6-7H3/t19-,20-,23-,24+,26+,27+,28-,29+/m1/s1
BDIHZBORJCSTHA-TYRJJJPYSA-N
CSID:10279830, http://www.chemspider.com/Chemical-Structure.10279830.html (accessed 16:09, 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) = 9.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.63 (Adapted Stein & Brown method) Melting Pt (deg C): 176.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-010 (Modified Grain method) Subcooled liquid VP: 3.85E-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): 4.326e-005 log Kow used: 9.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00090731 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.306E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5259 Biowin2 (Non-Linear Model) : 0.0306 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2350 (months ) Biowin4 (Primary Survey Model) : 3.2283 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1176 Biowin6 (MITI Non-Linear Model): 0.0028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2377 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): 5.13E-007 Pa (3.85E-009 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.84 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 197.9379 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.648 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 49.259373 E-17 cm3/molecule-sec Half-Life = 0.023 Days (at 7E11 mol/cm3) Half-Life = 33.501 Min Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.447E+006 Log Koc: 6.537 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 = 1.115 (BCF = 13.04) log Kow used: 9.70 (estimated) Volatilization from Water: Henry LC: 1.31E-006 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 913.2 hours (38.05 days) Half-Life from Model Lake : 1.013E+004 hours (422.2 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00391 0.39 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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