Try beta.chemspider
- 8 of 11 defined stereocentres
(4alpha,24xi)-4-Methylstigmastane-3,20-diol
CCC(CC[C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCC([C@H]4C)O)C)C)O)C(C)C
InChI=1S/C30H54O2/c1-8-21(19(2)3)13-18-30(7,32)27-12-11-24-22-9-10-23-20(4)26(31)15-17-28(23,5)25(22)14-16-29(24,27)6/h19-27,31-32H,8-18H2,1-7H3/t20-,21?,22-,23?,24-,25-,26?,27-,28-,29-,30-/m0/s1
WIPJTFFRWWHHQW-YMPCNMBESA-N
CSID:20170062, http://www.chemspider.com/Chemical-Structure.20170062.html (accessed 03:56, Jul 4, 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) = 9.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.01 (Adapted Stein & Brown method) Melting Pt (deg C): 200.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.9E-012 (Modified Grain method) Subcooled liquid VP: 2.07E-010 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): 2.893e-005 log Kow used: 9.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0047145 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-005 atm-m3/mole Group Method: 1.73E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.893E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.05 (KowWin est) Log Kaw used: -3.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.299 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1418 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7355 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8723 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0417 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5285 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): 2.76E-008 Pa (2.07E-010 mm Hg) Log Koa (Koawin est ): 12.299 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 109 Octanol/air (Koa) model: 0.489 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.975 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.4974 E-12 cm3/molecule-sec Half-Life = 0.183 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.194 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.433E+005 Log Koc: 5.536 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 = 1.996 (BCF = 99.03) log Kow used: 9.05 (estimated) Volatilization from Water: Henry LC: 1.38E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 91.83 hours (3.826 days) Half-Life from Model Lake : 1179 hours (49.13 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 0.0149 4.39 1000 Water 0.719 4.32e+003 1000 Soil 41.8 8.64e+003 1000 Sediment 57.4 3.89e+004 0 Persistence Time: 1.13e+004 hr
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