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5-[1-(4-Chlorophenyl)-1H-tetrazol-5-yl]-4-methyl-2-pyrimidinamine
Cc1c(cnc(n1)N)c2nnnn2c3ccc(cc3)Cl
InChI=1S/C12H10ClN7/c1-7-10(6-15-12(14)16-7)11-17-18-19-20(11)9-4-2-8(13)3-5-9/h2-6H,1H3,(H2,14,15,16)
LCTAIOSSXUONCO-UHFFFAOYSA-N
CSID:2103958, http://www.chemspider.com/Chemical-Structure.2103958.html (accessed 03:54, Jul 8, 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) = 1.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.68 (Adapted Stein & Brown method) Melting Pt (deg C): 197.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.92E-009 (Modified Grain method) Subcooled liquid VP: 1.89E-007 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): 1929 log Kow used: 1.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6642.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.48E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.730E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.02 (KowWin est) Log Kaw used: -11.412 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.432 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2491 Biowin2 (Non-Linear Model) : 0.0119 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1470 (months ) Biowin4 (Primary Survey Model) : 3.0904 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2128 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6929 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): 2.52E-005 Pa (1.89E-007 mm Hg) Log Koa (Koawin est ): 12.432 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.119 Octanol/air (Koa) model: 0.664 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.811 Mackay model : 0.905 Octanol/air (Koa) model: 0.982 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.1012 E-12 cm3/molecule-sec Half-Life = 5.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 61.085 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.858 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.027E+004 Log Koc: 4.011 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 = 0.089 (BCF = 1.228) log Kow used: 1.02 (estimated) Volatilization from Water: Henry LC: 9.48E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.048E+010 hours (4.365E+008 days) Half-Life from Model Lake : 1.143E+011 hours (4.762E+009 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 7.13e-006 122 1000 Water 43 1.44e+003 1000 Soil 56.9 2.88e+003 1000 Sediment 0.0924 1.3e+004 0 Persistence Time: 1.29e+003 hr
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