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2-(3-Hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-7-(2-nitrophenyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CC1=C(C(N2C(=N1)N=C(N2)CCCO)c3ccccc3[N+](=O)[O-])C(=O)Nc4ccccc4OC
InChI=1S/C23H24N6O5/c1-14-20(22(31)25-16-9-4-6-11-18(16)34-2)21(15-8-3-5-10-17(15)29(32)33)28-23(24-14)26-19(27-28)12-7-13-30/h3-6,8-11,21,30H,7,12-13H2,1-2H3,(H,25,31)(H,24,26,27)
HIRQXZJITCHCLY-UHFFFAOYSA-N
CSID:4671353, http://www.chemspider.com/Chemical-Structure.4671353.html (accessed 13:33, May 7, 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) = 2.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 766.78 (Adapted Stein & Brown method) Melting Pt (deg C): 337.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-022 (Modified Grain method) Subcooled liquid VP: 6.26E-019 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): 2.261 log Kow used: 2.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 376.88 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.67E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.811E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.74 (KowWin est) Log Kaw used: -23.962 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.702 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7222 Biowin2 (Non-Linear Model) : 0.4905 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0508 (months ) Biowin4 (Primary Survey Model) : 3.4812 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5422 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4466 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): 8.35E-017 Pa (6.26E-019 mm Hg) Log Koa (Koawin est ): 26.702 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.59E+010 Octanol/air (Koa) model: 1.24E+014 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 = 149.5722 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.858 Hrs 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 : 2.006E+004 Log Koc: 4.302 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 = 0.757 (BCF = 5.72) log Kow used: 2.74 (estimated) Volatilization from Water: Henry LC: 2.67E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.726E+022 hours (1.969E+021 days) Half-Life from Model Lake : 5.156E+023 hours (2.148E+022 days) Removal In Wastewater Treatment: Total removal: 4.00 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.89 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 5.91e-007 0.927 1000 Water 12.3 1.44e+003 1000 Soil 87.5 2.88e+003 1000 Sediment 0.171 1.3e+004 0 Persistence Time: 2.54e+003 hr
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