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- 1 of 1 defined stereocentres
Ethyl (2R)-2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]propanoate
O=C(OCC)[C@H](n1nc(cc1C)C(F)F)C
InChI=1S/C10H14F2N2O2/c1-4-16-10(15)7(3)14-6(2)5-8(13-14)9(11)12/h5,7,9H,4H2,1-3H3/t7-/m1/s1
JNEXRLYGHGVPLV-SSDOTTSWSA-N
CSID:5388737, http://www.chemspider.com/Chemical-Structure.5388737.html (accessed 05:35, Jun 13, 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) = 1.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 263.36 (Adapted Stein & Brown method) Melting Pt (deg C): 63.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00577 (Modified Grain method) Subcooled liquid VP: 0.0133 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): 630.1 log Kow used: 1.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 899.99 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.59E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.798E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.96 (KowWin est) Log Kaw used: -4.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.147 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8658 Biowin2 (Non-Linear Model) : 0.9875 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7513 (weeks ) Biowin4 (Primary Survey Model) : 3.6731 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4392 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2748 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): 1.77 Pa (0.0133 mm Hg) Log Koa (Koawin est ): 6.147 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.69E-006 Octanol/air (Koa) model: 3.44E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.11E-005 Mackay model : 0.000135 Octanol/air (Koa) model: 2.75E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.5100 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.290 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.82E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 209.3 Log Koc: 2.321 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.103E-002 L/mol-sec Kb Half-Life at pH 8: 258.513 days Kb Half-Life at pH 7: 7.078 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.807 (BCF = 6.418) log Kow used: 1.96 (estimated) Volatilization from Water: Henry LC: 1.59E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 562.7 hours (23.45 days) Half-Life from Model Lake : 6266 hours (261.1 days) Removal In Wastewater Treatment: Total removal: 2.30 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.11 percent Total to Air: 0.09 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.302 2.58 1000 Water 32.4 360 1000 Soil 67.1 720 1000 Sediment 0.11 3.24e+003 0 Persistence Time: 410 hr
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