Try beta.chemspider
- Double-bond stereo
[({5-[(1E)-1-(Benzyloxy)-1-propen-2-yl]-2-methyl-1-cyclopenten-1-yl}methyl)sulfinyl]benzene
CC1=C(C(CC1)/C(=C/OCc2ccccc2)/C)CS(=O)c3ccccc3
InChI=1S/C23H26O2S/c1-18-13-14-22(19(2)15-25-16-20-9-5-3-6-10-20)23(18)17-26(24)21-11-7-4-8-12-21/h3-12,15,22H,13-14,16-17H2,1-2H3/b19-15+
DQOWZHSFFZDFDX-XDJHFCHBSA-N
CSID:9999360, http://www.chemspider.com/Chemical-Structure.9999360.html (accessed 04:11, 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) = 5.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.41 (Adapted Stein & Brown method) Melting Pt (deg C): 190.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.81E-010 (Modified Grain method) Subcooled liquid VP: 5.39E-008 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): 0.1341 log Kow used: 5.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.8362 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Sulfones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.52E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.528E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.34 (KowWin est) Log Kaw used: -7.733 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.073 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4819 Biowin2 (Non-Linear Model) : 0.1164 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4246 (weeks-months) Biowin4 (Primary Survey Model) : 3.3190 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2420 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3537 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): 7.19E-006 Pa (5.39E-008 mm Hg) Log Koa (Koawin est ): 13.073 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.417 Octanol/air (Koa) model: 2.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.938 Mackay model : 0.971 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 304.6533 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.278 Min Ozone Reaction: OVERALL Ozone Rate Constant = 613.681213 E-17 cm3/molecule-sec Half-Life = 0.002 Days (at 7E11 mol/cm3) Half-Life = 2.689 Min Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.537E+004 Log Koc: 4.877 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 = 3.416 (BCF = 2604) log Kow used: 5.34 (estimated) Volatilization from Water: Henry LC: 4.52E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.48E+006 hours (1.033E+005 days) Half-Life from Model Lake : 2.705E+007 hours (1.127E+006 days) Removal In Wastewater Treatment: Total removal: 85.90 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.17 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 0.00117 0.0425 1000 Water 8.61 900 1000 Soil 51.2 1.8e+003 1000 Sediment 40.2 8.1e+003 0 Persistence Time: 1.72e+003 hr
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