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N',N',1-trimethyl-N-(o-tolyl)pyrazolo[4,5-e]pyrimidine-4,6-diamine
Cc1ccccc1Nc2c3cnn(c3nc(n2)N(C)C)C
InChI=1S/C15H18N6/c1-10-7-5-6-8-12(10)17-13-11-9-16-21(4)14(11)19-15(18-13)20(2)3/h5-9H,1-4H3,(H,17,18,19)
HVSNRALHSYCYMI-UHFFFAOYSA-N
CSID:12263679, http://www.chemspider.com/Chemical-Structure.12263679.html (accessed 04:39, May 10, 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) = 3.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 427.93 (Adapted Stein & Brown method) Melting Pt (deg C): 178.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.33E-008 (Modified Grain method) Subcooled liquid VP: 1.73E-006 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): 20.65 log Kow used: 3.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 963.84 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.06E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.790E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.37 (KowWin est) Log Kaw used: -8.684 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.054 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2288 Biowin2 (Non-Linear Model) : 0.0104 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1106 (months ) Biowin4 (Primary Survey Model) : 2.9755 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2866 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6042 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): 0.000231 Pa (1.73E-006 mm Hg) Log Koa (Koawin est ): 12.054 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.013 Octanol/air (Koa) model: 0.278 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.32 Mackay model : 0.51 Octanol/air (Koa) model: 0.957 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 382.4568 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.136 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.415 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1038 Log Koc: 3.016 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 = 1.894 (BCF = 78.26) log Kow used: 3.37 (estimated) Volatilization from Water: Henry LC: 5.06E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.944E+007 hours (8.101E+005 days) Half-Life from Model Lake : 2.121E+008 hours (8.838E+006 days) Removal In Wastewater Treatment: Total removal: 10.40 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.23 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 0.000392 0.671 1000 Water 9.57 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.594 1.3e+004 0 Persistence Time: 2.76e+003 hr
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