Try beta.chemspider
2-Chloro-N-(2,6-dimethylphenyl)-N-(1H-pyrazol-1-ylmethyl)acetamide
Cc1cccc(c1N(Cn2cccn2)C(=O)CCl)C
InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3
STEPQTYSZVCJPV-UHFFFAOYSA-N
CSID:44885, http://www.chemspider.com/Chemical-Structure.44885.html (accessed 15:31, Apr 24, 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) = 2.38 Log Kow (Exper. database match) = 2.13 Exper. Ref: Tomlin,C (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.60 (Adapted Stein & Brown method) Melting Pt (deg C): 164.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-006 (Modified Grain method) MP (exp database): 85 deg C VP (exp database): 6.97E-07 mm Hg at 20 deg C Subcooled liquid VP: 2.73E-006 mm Hg (20 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 250.4 log Kow used: 2.13 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 430 mg/L (20 deg C) Exper. Ref: TOMLIN,C (1994) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 671.07 mg/L Wat Sol (Exper. database match) = 430.00 Exper. Ref: TOMLIN,C (1994) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Haloacetamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.80E-011 atm-m3/mole Group Method: Incomplete Exper Database: 5.67E-10 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.678E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.13 (exp database) Log Kaw used: -7.635 (exp database) Log Koa (KOAWIN v1.10 estimate): 9.765 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8234 Biowin2 (Non-Linear Model) : 0.7422 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2083 (months ) Biowin4 (Primary Survey Model) : 3.4148 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2446 Biowin6 (MITI Non-Linear Model): 0.0451 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0106 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): 0.000364 Pa (2.73E-006 mm Hg) Log Koa (Koawin est ): 9.765 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00824 Octanol/air (Koa) model: 0.00143 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.229 Mackay model : 0.397 Octanol/air (Koa) model: 0.103 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.0262 E-12 cm3/molecule-sec Half-Life = 0.181 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.174 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.313 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 632 Log Koc: 2.801 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.940 (BCF = 8.712) log Kow used: 2.13 (expkow database) Volatilization from Water: Henry LC: 5.67E-010 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.721E+006 hours (7.171E+004 days) Half-Life from Model Lake : 1.877E+007 hours (7.823E+005 days) Removal In Wastewater Treatment: Total removal: 2.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.29 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 0.00386 4.35 1000 Water 20.6 1.44e+003 1000 Soil 79.3 2.88e+003 1000 Sediment 0.0964 1.3e+004 0 Persistence Time: 1.99e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight