Try beta.chemspider
Isobutyl 7-(3,4-dichlorophenyl)-5-methyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CC1=C(C(N2C(=N1)N=CN2)c3ccc(c(c3)Cl)Cl)C(=O)OCC(C)C
InChI=1S/C17H18Cl2N4O2/c1-9(2)7-25-16(24)14-10(3)22-17-20-8-21-23(17)15(14)11-4-5-12(18)13(19)6-11/h4-6,8-9,15H,7H2,1-3H3,(H,20,21,22)
PAMJDVQFUZHIIJ-UHFFFAOYSA-N
CSID:4649974, http://www.chemspider.com/Chemical-Structure.4649974.html (accessed 00:19, May 22, 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) = 4.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.77 (Adapted Stein & Brown method) Melting Pt (deg C): 227.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.67E-011 (Modified Grain method) Subcooled liquid VP: 4.03E-009 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): 0.3961 log Kow used: 4.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 108.62 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.88E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.382E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.69 (KowWin est) Log Kaw used: -11.700 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.390 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3754 Biowin2 (Non-Linear Model) : 0.0865 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0836 (months ) Biowin4 (Primary Survey Model) : 3.1959 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4117 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3889 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): 5.37E-007 Pa (4.03E-009 mm Hg) Log Koa (Koawin est ): 16.390 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.58 Octanol/air (Koa) model: 6.03E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.3339 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.058 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): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.814E+005 Log Koc: 5.259 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.065E-003 L/mol-sec Kb Half-Life at pH 8: 20.615 years Kb Half-Life at pH 7: 206.154 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.910 (BCF = 812.8) log Kow used: 4.69 (estimated) Volatilization from Water: Henry LC: 4.88E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.343E+010 hours (9.761E+008 days) Half-Life from Model Lake : 2.556E+011 hours (1.065E+010 days) Removal In Wastewater Treatment: Total removal: 65.52 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.93 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 6.89e-005 1.35 1000 Water 7.21 1.44e+003 1000 Soil 81.8 2.88e+003 1000 Sediment 11 1.3e+004 0 Persistence Time: 3.21e+003 hr
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