Try beta.chemspider
- 2 of 2 defined stereocentres
(1S,5R)-2,5-Dimethyl-1-(phenylsulfonyl)bicyclo[3.2.0]hept-2-ene
O=S(=O)(c1ccccc1)[C@@]32\C(=C/C[C@@]2(C)CC3)C
InChI=1S/C15H18O2S/c1-12-8-9-14(2)10-11-15(12,14)18(16,17)13-6-4-3-5-7-13/h3-8H,9-11H2,1-2H3/t14-,15+/m0/s1
OFPPVRJUZBPXNH-LSDHHAIUSA-N
CSID:9131585, http://www.chemspider.com/Chemical-Structure.9131585.html (accessed 06:57, 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) = 3.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 366.43 (Adapted Stein & Brown method) Melting Pt (deg C): 131.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.61E-006 (Modified Grain method) Subcooled liquid VP: 5.36E-005 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): 37.21 log Kow used: 3.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.933 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Sulfones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.43E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.277E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.20 (KowWin est) Log Kaw used: -4.003 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.203 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3829 Biowin2 (Non-Linear Model) : 0.0859 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2171 (months ) Biowin4 (Primary Survey Model) : 3.1672 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1741 Biowin6 (MITI Non-Linear Model): 0.0535 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6841 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): 0.00715 Pa (5.36E-005 mm Hg) Log Koa (Koawin est ): 7.203 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00042 Octanol/air (Koa) model: 3.92E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0149 Mackay model : 0.0325 Octanol/air (Koa) model: 0.000313 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.1467 E-12 cm3/molecule-sec Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.440 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.0237 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.308E+004 Log Koc: 4.117 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 = 1.765 (BCF = 58.24) log Kow used: 3.20 (estimated) Volatilization from Water: Henry LC: 2.43E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 391.9 hours (16.33 days) Half-Life from Model Lake : 4411 hours (183.8 days) Removal In Wastewater Treatment: Total removal: 7.92 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.65 percent Total to Air: 0.13 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0512 1.62 1000 Water 15.3 1.44e+003 1000 Soil 84 2.88e+003 1000 Sediment 0.623 1.3e+004 0 Persistence Time: 1.53e+003 hr
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