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1-(3,4-Dichlorophenyl)-N,N-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CN(C)c1c2cnn(c2ncn1)c3ccc(c(c3)Cl)Cl
InChI=1S/C13H11Cl2N5/c1-19(2)12-9-6-18-20(13(9)17-7-16-12)8-3-4-10(14)11(15)5-8/h3-7H,1-2H3
QRMLWRIUNBFPKH-UHFFFAOYSA-N
CSID:21074146, http://www.chemspider.com/Chemical-Structure.21074146.html (accessed 16:31, Jul 7, 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): 427.47 (Adapted Stein & Brown method) Melting Pt (deg C): 178.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.47E-008 (Modified Grain method) Subcooled liquid VP: 1.77E-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): 13.16 log Kow used: 3.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2846 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.19E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.377E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.42 (KowWin est) Log Kaw used: -12.597 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.017 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0307 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8502 (months ) Biowin4 (Primary Survey Model) : 2.7844 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2352 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6796 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): 0.000236 Pa (1.77E-006 mm Hg) Log Koa (Koawin est ): 16.017 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0127 Octanol/air (Koa) model: 2.55E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.315 Mackay model : 0.504 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.2253 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.632 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.409 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3439 Log Koc: 3.536 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 = 1.935 (BCF = 86.04) log Kow used: 3.42 (estimated) Volatilization from Water: Henry LC: 6.19E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.66E+011 hours (6.918E+009 days) Half-Life from Model Lake : 1.811E+012 hours (7.547E+010 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 4.83e-008 1.26 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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