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7-[2-(Benzyloxy)phenyl]-5-methyl-N-phenyl-1,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CC1=C(C(N2C(=N1)N=NN2)c3ccccc3OCc4ccccc4)C(=O)Nc5ccccc5
InChI=1S/C25H22N6O2/c1-17-22(24(32)27-19-12-6-3-7-13-19)23(31-25(26-17)28-29-30-31)20-14-8-9-15-21(20)33-16-18-10-4-2-5-11-18/h2-15,23H,16H2,1H3,(H,27,32)(H,26,28,30)
AZFOPDAQIAUVBW-UHFFFAOYSA-N
CSID:4673691, http://www.chemspider.com/Chemical-Structure.4673691.html (accessed 15:39, May 4, 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) = 4.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 690.44 (Adapted Stein & Brown method) Melting Pt (deg C): 301.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.45E-016 (Modified Grain method) Subcooled liquid VP: 3.01E-013 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): 0.2198 log Kow used: 4.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.4483 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.67E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.431E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.57 (KowWin est) Log Kaw used: -18.635 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.205 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1370 Biowin2 (Non-Linear Model) : 0.9951 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1618 (months ) Biowin4 (Primary Survey Model) : 3.5074 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5935 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5073 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): 4.01E-011 Pa (3.01E-013 mm Hg) Log Koa (Koawin est ): 23.205 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.48E+004 Octanol/air (Koa) model: 3.94E+010 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 = 183.3558 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.700 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 : 5.39E+005 Log Koc: 5.732 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 = 2.820 (BCF = 660.2) log Kow used: 4.57 (estimated) Volatilization from Water: Henry LC: 5.67E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.162E+017 hours (9.009E+015 days) Half-Life from Model Lake : 2.359E+018 hours (9.829E+016 days) Removal In Wastewater Treatment: Total removal: 59.66 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.11 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 1.67e-007 1.02 1000 Water 7.51 1.44e+003 1000 Soil 83.8 2.88e+003 1000 Sediment 8.72 1.3e+004 0 Persistence Time: 3.13e+003 hr
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