- 2 of 2 defined stereocentres
Methyl (1R,2S)-1-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-2-vinylcyclopropanecarboxylate
CC(C)(C)OC(=O)N[C@@]1(C[C@H]1C=C)C(=O)OC
InChI=1S/C12H19NO4/c1-6-8-7-12(8,9(14)16-5)13-10(15)17-11(2,3)4/h6,8H,1,7H2,2-5H3,(H,13,15)/t8-,12-/m1/s1
MMSKTMKTGVHMAV-PRHODGIISA-N
CSID:8597242, http://www.chemspider.com/Chemical-Structure.8597242.html (accessed 22:47, Mar 28, 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) = 2.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 264.20 (Adapted Stein & Brown method) Melting Pt (deg C): 19.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0127 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 90.02 log Kow used: 2.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1317.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.85E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.479E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.89 (KowWin est) Log Kaw used: -6.395 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.285 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5185 Biowin2 (Non-Linear Model) : 0.7729 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3352 (weeks-months) Biowin4 (Primary Survey Model) : 3.6153 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4822 Biowin6 (MITI Non-Linear Model): 0.3760 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2799 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): 1.71 Pa (0.0128 mm Hg) Log Koa (Koawin est ): 9.285 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.76E-006 Octanol/air (Koa) model: 0.000473 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.35E-005 Mackay model : 0.000141 Octanol/air (Koa) model: 0.0365 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.8064 E-12 cm3/molecule-sec Half-Life = 0.359 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.306 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.000102 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 38.68 Log Koc: 1.587 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.272E-002 L/mol-sec Kb Half-Life at pH 8: 1.727 years Kb Half-Life at pH 7: 17.271 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.125 (BCF = 0.7497) log Kow used: 2.89 (estimated) Volatilization from Water: Henry LC: 9.85E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.233E+004 hours (3847 days) Half-Life from Model Lake : 1.007E+006 hours (4.197E+004 days) Removal In Wastewater Treatment: Total removal: 4.86 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.74 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 0.0593 6.26 1000 Water 14.8 900 1000 Soil 84.9 1.8e+003 1000 Sediment 0.264 8.1e+003 0 Persistence Time: 1.51e+003 hr
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