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- Double-bond stereo
- 9 of 9 defined stereocentres
(3beta,22E)-Stigmasta-5,22-dien-3-yl methanesulfonate
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)C)C)C)C(C)C
InChI=1S/C30H50O3S/c1-8-22(20(2)3)10-9-21(4)26-13-14-27-25-12-11-23-19-24(33-34(7,31)32)15-17-29(23,5)28(25)16-18-30(26,27)6/h9-11,20-22,24-28H,8,12-19H2,1-7H3/b10-9+/t21-,22-,24+,25+,26-,27+,28+,29+,30-/m1/s1
BCEWRHMQMUOGAF-LVVYUBKHSA-N
CSID:10202485, http://www.chemspider.com/Chemical-Structure.10202485.html (accessed 22:52, Jul 6, 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) = 9.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.71 (Adapted Stein & Brown method) Melting Pt (deg C): 221.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.32E-011 (Modified Grain method) Subcooled liquid VP: 9.2E-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): 7.598e-006 log Kow used: 9.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00032201 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.88E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.221E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.41 (KowWin est) Log Kaw used: -1.800 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.210 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1460 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6903 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8328 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4738 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8444 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): 1.23E-006 Pa (9.2E-009 mm Hg) Log Koa (Koawin est ): 11.210 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.45 Octanol/air (Koa) model: 0.0398 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 0.761 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 176.9500 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 184.5500 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.725 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.695 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 20.393749 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 27.393749 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.349 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.004 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.481E+008 Log Koc: 8.171 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 = 1.513 (BCF = 32.58) log Kow used: 9.41 (estimated) Volatilization from Water: Henry LC: 0.000388 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.604 hours Half-Life from Model Lake : 246.9 hours (10.29 days) Removal In Wastewater Treatment: Total removal: 94.03 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 0.00301 0.699 1000 Water 0.745 4.32e+003 1000 Soil 39.7 8.64e+003 1000 Sediment 59.6 3.89e+004 0 Persistence Time: 1.07e+004 hr
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