Try beta.chemspider
- 10 of 10 defined stereocentres
(3beta,7alpha,24S)-7-Hydroperoxystigmasta-5,25-dien-3-ol
CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)OO)C)C(=C)C
InChI=1S/C29H48O3/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)32-31/h17,19-20,22-27,30-31H,2,7-16H2,1,3-6H3/t19-,20+,22+,23-,24+,25+,26-,27+,28+,29-/m1/s1
IVFIIMONFJXEHP-MBUAVKJGSA-N
CSID:8988512, http://www.chemspider.com/Chemical-Structure.8988512.html (accessed 21:40, Apr 25, 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) = 8.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.64 (Adapted Stein & Brown method) Melting Pt (deg C): 211.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.5E-012 (Modified Grain method) Subcooled liquid VP: 2.37E-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): 0.000416 log Kow used: 8.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00037736 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Peroxy Acids Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.40E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.516E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.31 (KowWin est) Log Kaw used: -6.008 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.318 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3267 Biowin2 (Non-Linear Model) : 0.0036 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9522 (months ) Biowin4 (Primary Survey Model) : 3.0287 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0342 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1752 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): 3.16E-008 Pa (2.37E-010 mm Hg) Log Koa (Koawin est ): 14.318 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 94.9 Octanol/air (Koa) model: 51.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 186.1997 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.689 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.593750 E-17 cm3/molecule-sec Half-Life = 0.133 Days (at 7E11 mol/cm3) Half-Life = 3.200 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 : 1.446E+007 Log Koc: 7.160 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 = 3.014 (BCF = 1033) log Kow used: 8.31 (estimated) Volatilization from Water: Henry LC: 2.4E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.145E+004 hours (2144 days) Half-Life from Model Lake : 5.614E+005 hours (2.339E+004 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 0.00928 0.964 1000 Water 1.39 1.44e+003 1000 Soil 30.3 2.88e+003 1000 Sediment 68.3 1.3e+004 0 Persistence Time: 4.73e+003 hr
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