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N-(4-Chloro-2,5-dimethoxyphenyl)-7-(2,3-dimethoxyphenyl)-5-methyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CC1=C(C(N2C(=N1)N=CN2)c3cccc(c3OC)OC)C(=O)Nc4cc(c(cc4OC)Cl)OC
InChI=1S/C23H24ClN5O5/c1-12-19(22(30)28-15-10-17(32-3)14(24)9-18(15)33-4)20(29-23(27-12)25-11-26-29)13-7-6-8-16(31-2)21(13)34-5/h6-11,20H,1-5H3,(H,28,30)(H,25,26,27)
BMNYIXVJWDYBPH-UHFFFAOYSA-N
CSID:17518371, http://www.chemspider.com/Chemical-Structure.17518371.html (accessed 20:36, May 12, 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) = 2.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 723.49 (Adapted Stein & Brown method) Melting Pt (deg C): 316.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.02E-017 (Modified Grain method) Subcooled liquid VP: 3.91E-014 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): 5.16 log Kow used: 2.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29.439 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.503E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.61 (KowWin est) Log Kaw used: -21.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.916 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0716 Biowin2 (Non-Linear Model) : 0.9969 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6320 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4952 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1469 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2245 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): 5.21E-012 Pa (3.91E-014 mm Hg) Log Koa (Koawin est ): 23.916 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.75E+005 Octanol/air (Koa) model: 2.02E+011 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 = 282.0912 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.300 Min Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 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 : 6.356E+005 Log Koc: 5.803 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 = 1.313 (BCF = 20.55) log Kow used: 2.61 (estimated) Volatilization from Water: Henry LC: 1.21E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.067E+020 hours (4.444E+018 days) Half-Life from Model Lake : 1.164E+021 hours (4.848E+019 days) Removal In Wastewater Treatment: Total removal: 3.45 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.34 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 1.86e-009 0.627 1000 Water 10.6 4.32e+003 1000 Soil 89.3 8.64e+003 1000 Sediment 0.12 3.89e+004 0 Persistence Time: 5.13e+003 hr
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