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2-Amino-4-(3,4-difluorophenyl)-6-(4-isobutylphenyl)nicotinonitrile
CC(C)Cc1ccc(cc1)c2cc(c(c(n2)N)C#N)c3ccc(c(c3)F)F
InChI=1S/C22H19F2N3/c1-13(2)9-14-3-5-15(6-4-14)21-11-17(18(12-25)22(26)27-21)16-7-8-19(23)20(24)10-16/h3-8,10-11,13H,9H2,1-2H3,(H2,26,27)
USTCRKFPCVGQME-UHFFFAOYSA-N
CSID:4265167, http://www.chemspider.com/Chemical-Structure.4265167.html (accessed 03:33, Jul 4, 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) = 6.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.84 (Adapted Stein & Brown method) Melting Pt (deg C): 218.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-010 (Modified Grain method) Subcooled liquid VP: 1.38E-008 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): 0.007803 log Kow used: 6.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.51966 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.99E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.354E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.50 (KowWin est) Log Kaw used: -10.690 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.190 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.0721 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0758 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0895 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4936 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0109 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): 1.84E-006 Pa (1.38E-008 mm Hg) Log Koa (Koawin est ): 17.190 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.63 Octanol/air (Koa) model: 3.8E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.6867 E-12 cm3/molecule-sec Half-Life = 0.781 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.378 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.437E+005 Log Koc: 5.975 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 = 4.307 (BCF = 2.029e+004) log Kow used: 6.50 (estimated) Volatilization from Water: Henry LC: 4.99E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.237E+009 hours (9.32E+007 days) Half-Life from Model Lake : 2.44E+010 hours (1.017E+009 days) Removal In Wastewater Treatment: Total removal: 93.43 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.66 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 4.47e-005 18.8 1000 Water 0.807 4.32e+003 1000 Soil 55.5 8.64e+003 1000 Sediment 43.7 3.89e+004 0 Persistence Time: 1.42e+004 hr
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