Try beta.chemspider
N-(2,4-Dimethoxyphenyl)-5-methyl-7-(4-methylphenyl)-1,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
Cc1ccc(cc1)C2C(=C(N=C3N2NN=N3)C)C(=O)Nc4ccc(cc4OC)OC
InChI=1S/C21H22N6O3/c1-12-5-7-14(8-6-12)19-18(13(2)22-21-24-25-26-27(19)21)20(28)23-16-10-9-15(29-3)11-17(16)30-4/h5-11,19H,1-4H3,(H,23,28)(H,22,24,26)
HWAGRRMTIMWTPV-UHFFFAOYSA-N
CSID:4999223, http://www.chemspider.com/Chemical-Structure.4999223.html (accessed 13:00, May 11, 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) = 2.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 641.54 (Adapted Stein & Brown method) Melting Pt (deg C): 278.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.45E-015 (Modified Grain method) Subcooled liquid VP: 5.99E-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): 8.822 log Kow used: 2.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 299.28 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.58E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.729E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.93 (KowWin est) Log Kaw used: -18.728 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.658 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0827 Biowin2 (Non-Linear Model) : 0.9933 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0557 (months ) Biowin4 (Primary Survey Model) : 3.5525 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2625 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6212 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): 7.99E-010 Pa (5.99E-012 mm Hg) Log Koa (Koawin est ): 21.658 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.76E+003 Octanol/air (Koa) model: 1.12E+009 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 = 306.0732 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.161 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 : 7619 Log Koc: 3.882 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 = 1.555 (BCF = 35.86) log Kow used: 2.93 (estimated) Volatilization from Water: Henry LC: 4.58E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.577E+017 hours (1.074E+016 days) Half-Life from Model Lake : 2.812E+018 hours (1.171E+017 days) Removal In Wastewater Treatment: Total removal: 5.14 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.02 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 6.96e-009 0.592 1000 Water 11.1 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 0.235 1.3e+004 0 Persistence Time: 2.65e+003 hr
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