Try beta.chemspider
7-(4-Butoxy-3-methoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-1,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CCCCOc1ccc(cc1OC)C2C(=C(N=C3N2NN=N3)C)C(=O)Nc4ccccc4OC
InChI=1S/C24H28N6O4/c1-5-6-13-34-19-12-11-16(14-20(19)33-4)22-21(15(2)25-24-27-28-29-30(22)24)23(31)26-17-9-7-8-10-18(17)32-3/h7-12,14,22H,5-6,13H2,1-4H3,(H,26,31)(H,25,27,29)
CSHHQVZJYCWYAX-UHFFFAOYSA-N
CSID:4649934, http://www.chemspider.com/Chemical-Structure.4649934.html (accessed 15:03, Jun 16, 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) = 3.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 688.41 (Adapted Stein & Brown method) Melting Pt (deg C): 300.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.85E-016 (Modified Grain method) Subcooled liquid VP: 3.41E-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): 1.453 log Kow used: 3.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.213 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.75E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.199E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.42 (KowWin est) Log Kaw used: -19.629 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.049 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2407 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2424 (months ) Biowin4 (Primary Survey Model) : 3.8834 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1328 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3907 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): 4.55E-011 Pa (3.41E-013 mm Hg) Log Koa (Koawin est ): 23.049 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.6E+004 Octanol/air (Koa) model: 2.75E+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 = 199.3121 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.644 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 : 1.912E+005 Log Koc: 5.281 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 = 1.932 (BCF = 85.49) log Kow used: 3.42 (estimated) Volatilization from Water: Henry LC: 5.75E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.195E+018 hours (9.144E+016 days) Half-Life from Model Lake : 2.394E+019 hours (9.975E+017 days) Removal In Wastewater Treatment: Total removal: 11.34 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.17 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 1.66e-008 0.957 1000 Water 9.36 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.658 1.3e+004 0 Persistence Time: 2.81e+003 hr
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