- Double-bond stereo
- 4 of 4 defined stereocentres
(1R,2R,5S)-2-Isopropyl-5-methylcyclohexyl (2Z)-3-[(S)-2-pyridinylsulfinyl]acrylate
O=S(\C=C/C(=O)O[C@H]1[C@@H](C(C)C)CC[C@H](C)C1)c2ncccc2
InChI=1S/C18H25NO3S/c1-13(2)15-8-7-14(3)12-16(15)22-18(20)9-11-23(21)17-6-4-5-10-19-17/h4-6,9-11,13-16H,7-8,12H2,1-3H3/b11-9-/t14-,15+,16+,23-/m0/s1
KCWWRYNVHIKIDU-ZFFGRMDGSA-N
CSID:7851299, http://www.chemspider.com/Chemical-Structure.7851299.html (accessed 02:23, Sep 22, 2023)
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) = 3.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.99 (Adapted Stein & Brown method) Melting Pt (deg C): 166.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.42E-008 (Modified Grain method) Subcooled liquid VP: 9.75E-007 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): 3.073 log Kow used: 3.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11887 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Sulfones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.912E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.97 (KowWin est) Log Kaw used: -9.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.279 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6074 Biowin2 (Non-Linear Model) : 0.6652 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3839 (weeks-months) Biowin4 (Primary Survey Model) : 3.5740 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1167 Biowin6 (MITI Non-Linear Model): 0.0127 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4740 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): 0.00013 Pa (9.75E-007 mm Hg) Log Koa (Koawin est ): 13.279 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0231 Octanol/air (Koa) model: 4.67 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.455 Mackay model : 0.649 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 98.1874 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 100.8474 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.307 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.273 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.552 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.766E+004 Log Koc: 4.247 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.203E-003 L/mol-sec Kb Half-Life at pH 8: 9.968 years Kb Half-Life at pH 7: 99.676 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.358 (BCF = 228.1) log Kow used: 3.97 (estimated) Volatilization from Water: Henry LC: 1.2E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.936E+007 hours (3.723E+006 days) Half-Life from Model Lake : 9.749E+008 hours (4.062E+007 days) Removal In Wastewater Treatment: Total removal: 28.71 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.40 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 0.000178 2.59 1000 Water 11 900 1000 Soil 86.6 1.8e+003 1000 Sediment 2.42 8.1e+003 0 Persistence Time: 1.88e+003 hr
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