Try beta.chemspider
7-(2,3-Dichlorophenyl)-5-methyl-N-phenyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CC1=C(C(N2C(=N1)N=CN2)c3cccc(c3Cl)Cl)C(=O)Nc4ccccc4
InChI=1S/C19H15Cl2N5O/c1-11-15(18(27)25-12-6-3-2-4-7-12)17(26-19(24-11)22-10-23-26)13-8-5-9-14(20)16(13)21/h2-10,17H,1H3,(H,25,27)(H,22,23,24)
WPSURDHVCHCYCE-UHFFFAOYSA-N
CSID:4721599, http://www.chemspider.com/Chemical-Structure.4721599.html (accessed 18:04, 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) = 4.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 647.57 (Adapted Stein & Brown method) Melting Pt (deg C): 281.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.04E-015 (Modified Grain method) Subcooled liquid VP: 4.15E-012 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): 1.136 log Kow used: 4.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 100.55 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.34E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.800E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.02 (KowWin est) Log Kaw used: -16.523 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.543 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5304 Biowin2 (Non-Linear Model) : 0.0983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8692 (months ) Biowin4 (Primary Survey Model) : 3.1499 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6438 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0886 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): 5.53E-010 Pa (4.15E-012 mm Hg) Log Koa (Koawin est ): 20.543 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.42E+003 Octanol/air (Koa) model: 8.57E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 159.4330 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.805 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.037E+005 Log Koc: 5.606 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 = 2.392 (BCF = 246.4) log Kow used: 4.02 (estimated) Volatilization from Water: Henry LC: 7.34E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.596E+015 hours (6.649E+013 days) Half-Life from Model Lake : 1.741E+016 hours (7.254E+014 days) Removal In Wastewater Treatment: Total removal: 30.99 percent Total biodegradation: 0.33 percent Total sludge adsorption: 30.66 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 1.48e-006 1.12 1000 Water 8.46 1.44e+003 1000 Soil 88.9 2.88e+003 1000 Sediment 2.67 1.3e+004 0 Persistence Time: 2.93e+003 hr
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