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N-(2-Methoxyethyl)-1-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Cc1cccc(c1)n2c3c(cn2)c(ncn3)NCCOC
InChI=1S/C15H17N5O/c1-11-4-3-5-12(8-11)20-15-13(9-19-20)14(17-10-18-15)16-6-7-21-2/h3-5,8-10H,6-7H2,1-2H3,(H,16,17,18)
JOEVHFHDXYTLOP-UHFFFAOYSA-N
CSID:1505966, http://www.chemspider.com/Chemical-Structure.1505966.html (accessed 07:58, May 9, 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) = 1.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 435.76 (Adapted Stein & Brown method) Melting Pt (deg C): 182.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.52E-008 (Modified Grain method) Subcooled liquid VP: 1.11E-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): 396.9 log Kow used: 1.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 62806 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.44E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.367E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.86 (KowWin est) Log Kaw used: -15.413 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.273 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0862 Biowin2 (Non-Linear Model) : 0.0031 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3546 (weeks-months) Biowin4 (Primary Survey Model) : 3.2523 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0970 Biowin6 (MITI Non-Linear Model): 0.0062 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6709 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): 0.000148 Pa (1.11E-006 mm Hg) Log Koa (Koawin est ): 17.273 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0203 Octanol/air (Koa) model: 4.6E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.423 Mackay model : 0.619 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 247.2181 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.519 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.521 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 598.9 Log Koc: 2.777 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 = 0.731 (BCF = 5.381) log Kow used: 1.86 (estimated) Volatilization from Water: Henry LC: 9.44E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.044E+014 hours (4.35E+012 days) Half-Life from Model Lake : 1.139E+015 hours (4.745E+013 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.04 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 1.9e-010 1.04 1000 Water 25.7 900 1000 Soil 74.2 1.8e+003 1000 Sediment 0.0853 8.1e+003 0 Persistence Time: 1.35e+003 hr
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