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5-Amino-1-[6-(4-chloro-2-methylphenoxy)-2-phenyl-4-pyrimidinyl]-3-methyl-1H-pyrazole-4-carbonitrile
Cc1cc(ccc1Oc2cc(nc(n2)c3ccccc3)n4c(c(c(n4)C)C#N)N)Cl
InChI=1S/C22H17ClN6O/c1-13-10-16(23)8-9-18(13)30-20-11-19(29-21(25)17(12-24)14(2)28-29)26-22(27-20)15-6-4-3-5-7-15/h3-11H,25H2,1-2H3
ADAKRUWZORAKHS-UHFFFAOYSA-N
CSID:858918, http://www.chemspider.com/Chemical-Structure.858918.html (accessed 06:25, Apr 26, 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) = 3.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 610.40 (Adapted Stein & Brown method) Melting Pt (deg C): 264.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.44E-014 (Modified Grain method) Subcooled liquid VP: 3.94E-011 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): 0.9594 log Kow used: 3.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.6524 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.43E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.397E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.67 (KowWin est) Log Kaw used: -16.853 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.523 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8093 Biowin2 (Non-Linear Model) : 0.9531 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6682 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8523 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2558 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0502 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): 5.25E-009 Pa (3.94E-011 mm Hg) Log Koa (Koawin est ): 20.523 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 571 Octanol/air (Koa) model: 8.18E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.2178 E-12 cm3/molecule-sec Half-Life = 0.242 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.903 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.729E+004 Log Koc: 4.238 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 = 2.126 (BCF = 133.6) log Kow used: 3.67 (estimated) Volatilization from Water: Henry LC: 3.43E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.485E+015 hours (1.452E+014 days) Half-Life from Model Lake : 3.802E+016 hours (1.584E+015 days) Removal In Wastewater Treatment: Total removal: 17.51 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.29 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 2.47e-008 5.81 1000 Water 4.47 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.782 3.89e+004 0 Persistence Time: 7.8e+003 hr
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