Try beta.chemspider
- 2 of 2 defined stereocentres
3-(Methylsulfonyl)benzyl (1R,3R)-2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarboxylate
CC(=C[C@@H]1[C@H](C1(C)C)C(=O)OCc2cccc(c2)S(=O)(=O)C)C
InChI=1S/C18H24O4S/c1-12(2)9-15-16(18(15,3)4)17(19)22-11-13-7-6-8-14(10-13)23(5,20)21/h6-10,15-16H,11H2,1-5H3/t15-,16+/m1/s1
TUWCIGCRRGANFF-CVEARBPZSA-N
CSID:139129, http://www.chemspider.com/Chemical-Structure.139129.html (accessed 00:36, 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) = 4.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 423.65 (Adapted Stein & Brown method) Melting Pt (deg C): 159.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.08E-008 (Modified Grain method) Subcooled liquid VP: 2.2E-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): 2.598 log Kow used: 4.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.1139 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.547E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.05 (KowWin est) Log Kaw used: -6.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.277 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5776 Biowin2 (Non-Linear Model) : 0.6428 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3838 (weeks-months) Biowin4 (Primary Survey Model) : 3.4378 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1329 Biowin6 (MITI Non-Linear Model): 0.0160 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1078 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): 0.000293 Pa (2.2E-006 mm Hg) Log Koa (Koawin est ): 10.277 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0102 Octanol/air (Koa) model: 0.00465 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.27 Mackay model : 0.45 Octanol/air (Koa) model: 0.271 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.1745 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.408 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.36 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8306 Log Koc: 3.919 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.021E-002 L/mol-sec Kb Half-Life at pH 8: 199.518 days Kb Half-Life at pH 7: 5.463 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.769 (BCF = 5.87) log Kow used: 4.05 (estimated) Volatilization from Water: Henry LC: 1.45E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.407E+004 hours (3086 days) Half-Life from Model Lake : 8.081E+005 hours (3.367E+004 days) Removal In Wastewater Treatment: Total removal: 32.40 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.06 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 0.0195 0.521 1000 Water 16.1 900 1000 Soil 79.6 1.8e+003 1000 Sediment 4.28 8.1e+003 0 Persistence Time: 1.17e+003 hr
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