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N-[4-(Difluoromethoxy)phenyl]-3-ethyl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7-amine
CCn1c2c(c(ncn2)Nc3ccc(cc3)OC(F)F)nn1
InChI=1S/C13H12F2N6O/c1-2-21-12-10(19-20-21)11(16-7-17-12)18-8-3-5-9(6-4-8)22-13(14)15/h3-7,13H,2H2,1H3,(H,16,17,18)
CPDXHDPWTMXHTB-UHFFFAOYSA-N
CSID:5901156, http://www.chemspider.com/Chemical-Structure.5901156.html (accessed 18:28, Apr 25, 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) = 2.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.82 (Adapted Stein & Brown method) Melting Pt (deg C): 174.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.68E-008 (Modified Grain method) Subcooled liquid VP: 3.05E-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): 117.4 log Kow used: 2.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11357 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.03E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.980E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.32 (KowWin est) Log Kaw used: -11.376 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.696 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4999 Biowin2 (Non-Linear Model) : 0.2691 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3293 (weeks-months) Biowin4 (Primary Survey Model) : 3.3746 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0865 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0397 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): 0.000407 Pa (3.05E-006 mm Hg) Log Koa (Koawin est ): 13.696 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00738 Octanol/air (Koa) model: 12.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.21 Mackay model : 0.371 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.1391 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): 0.291 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8151 Log Koc: 3.911 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 = 1.088 (BCF = 12.24) log Kow used: 2.32 (estimated) Volatilization from Water: Henry LC: 1.03E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.948E+009 hours (4.145E+008 days) Half-Life from Model Lake : 1.085E+011 hours (4.522E+009 days) Removal In Wastewater Treatment: Total removal: 2.68 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.58 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 1.2e-006 1.26 1000 Water 18.1 900 1000 Soil 81.8 1.8e+003 1000 Sediment 0.109 8.1e+003 0 Persistence Time: 1.58e+003 hr
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