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N~2~-[(5-Chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-N-(2-chlorophenyl)-N~2~-methylglycinamide
Clc1ccccc1NC(=O)CN(C)Cc3c(nn(c2ccccc2)c3Cl)C
InChI=1S/C20H20Cl2N4O/c1-14-16(20(22)26(24-14)15-8-4-3-5-9-15)12-25(2)13-19(27)23-18-11-7-6-10-17(18)21/h3-11H,12-13H2,1-2H3,(H,23,27)
HGLOLGJLZYJSGW-UHFFFAOYSA-N
CSID:6497197, http://www.chemspider.com/Chemical-Structure.6497197.html (accessed 03:56, May 21, 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) = 3.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 560.90 (Adapted Stein & Brown method) Melting Pt (deg C): 241.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.51E-012 (Modified Grain method) Subcooled liquid VP: 7.63E-010 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): 5.846 log Kow used: 3.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.545 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.44E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.186E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.16 (KowWin est) Log Kaw used: -15.517 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.677 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3783 Biowin2 (Non-Linear Model) : 0.0197 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5328 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7890 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3240 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6846 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): 1.02E-007 Pa (7.63E-010 mm Hg) Log Koa (Koawin est ): 18.677 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 29.5 Octanol/air (Koa) model: 1.17E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.7227 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.029 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.842E+004 Log Koc: 4.585 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 = 1.733 (BCF = 54.1) log Kow used: 3.16 (estimated) Volatilization from Water: Henry LC: 7.44E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.58E+014 hours (6.585E+012 days) Half-Life from Model Lake : 1.724E+015 hours (7.184E+013 days) Removal In Wastewater Treatment: Total removal: 7.30 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.17 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 2.75e-008 2.06 1000 Water 5.95 4.32e+003 1000 Soil 93.8 8.64e+003 1000 Sediment 0.255 3.89e+004 0 Persistence Time: 6.92e+003 hr
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