- 6 of 6 defined stereocentres
Methyl (1S,2S)-2-methoxy-4-{(R)-[(1S,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]hept-2-yl]sulfinyl}-3-cyclohexene-1-carboxylate
O=C(OC)[C@H]1CCC(=C/[C@H]1OC)\S(=O)[C@H]2C[C@@H]3CC[C@@]2(C)C3(C)C
InChI=1S/C19H30O4S/c1-18(2)12-8-9-19(18,3)16(10-12)24(21)13-6-7-14(17(20)23-5)15(11-13)22-4/h11-12,14-16H,6-10H2,1-5H3/t12-,14-,15+,16-,19+,24-/m0/s1
HVPYYFZDKXNOTC-HUTAEEGJSA-N
CSID:8817234, http://www.chemspider.com/Chemical-Structure.8817234.html (accessed 00:05, Apr 19, 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) = 3.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 423.43 (Adapted Stein & Brown method) Melting Pt (deg C): 163.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.37E-008 (Modified Grain method) Subcooled liquid VP: 2.23E-006 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): 13.79 log Kow used: 3.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 286.59 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Sulfones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.84E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.831E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.07 (KowWin est) Log Kaw used: -9.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.194 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0377 Biowin2 (Non-Linear Model) : 0.0080 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1231 (months ) Biowin4 (Primary Survey Model) : 3.2486 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2946 Biowin6 (MITI Non-Linear Model): 0.0223 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8314 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): 0.000297 Pa (2.23E-006 mm Hg) Log Koa (Koawin est ): 12.194 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0101 Octanol/air (Koa) model: 0.384 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.267 Mackay model : 0.447 Octanol/air (Koa) model: 0.968 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 185.3200 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.693 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): 0.357 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1368 Log Koc: 3.136 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.849E-003 L/mol-sec Kb Half-Life at pH 8: 11.877 years Kb Half-Life at pH 7: 118.766 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.667 (BCF = 46.44) log Kow used: 3.07 (estimated) Volatilization from Water: Henry LC: 1.84E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.991E+007 hours (2.496E+006 days) Half-Life from Model Lake : 6.536E+008 hours (2.723E+007 days) Removal In Wastewater Treatment: Total removal: 6.33 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.20 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 0.000135 1.01 1000 Water 10.4 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 0.308 1.3e+004 0 Persistence Time: 2.7e+003 hr
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