Try beta.chemspider
- 5 of 9 defined stereocentres
(3beta,8xi,9xi,14xi,24xi)-Stigmasta-5,28-diene-3,24-diol
CC(C)C(O)(C=C)CC[C@@H](C)[C@H]2CCC1C3C\C=C4\C[C@@H](O)CC[C@]4(C)C3CC[C@@]12C
InChI=1S/C29H48O2/c1-7-29(31,19(2)3)17-12-20(4)24-10-11-25-23-9-8-21-18-22(30)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,19-20,22-26,30-31H,1,9-18H2,2-6H3/t20-,22+,23?,24-,25?,26?,27+,28-,29?/m1/s1
OPGVEUGCNGNPSX-DPULHZAOSA-N
CSID:8288949, http://www.chemspider.com/Chemical-Structure.8288949.html (accessed 09:28, Apr 30, 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) = 8.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.79 (Adapted Stein & Brown method) Melting Pt (deg C): 199.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.32E-012 (Modified Grain method) Subcooled liquid VP: 3.02E-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): 0.0001321 log Kow used: 8.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.020866 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 : 8.03E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.845E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.41 (KowWin est) Log Kaw used: -3.484 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.894 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1504 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7754 (months ) Biowin4 (Primary Survey Model) : 2.8984 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0451 Biowin6 (MITI Non-Linear Model): 0.0039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7684 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): 4.03E-008 Pa (3.02E-010 mm Hg) Log Koa (Koawin est ): 11.894 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 74.5 Octanol/air (Koa) model: 0.192 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.939 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 162.2742 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.791 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.568750 E-17 cm3/molecule-sec Half-Life = 0.151 Days (at 7E11 mol/cm3) Half-Life = 3.634 Hrs 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 : 2.091E+005 Log Koc: 5.320 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 = 2.872 (BCF = 744) log Kow used: 8.41 (estimated) Volatilization from Water: Henry LC: 8.03E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 153.1 hours (6.378 days) Half-Life from Model Lake : 1844 hours (76.81 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 0.0105 1.1 1000 Water 1.39 1.44e+003 1000 Soil 30.4 2.88e+003 1000 Sediment 68.2 1.3e+004 0 Persistence Time: 4.74e+003 hr
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