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2-Amino-4-(4-isopropylphenyl)-6-methyl-5-propylnicotinonitrile
CCCc1c(nc(c(c1c2ccc(cc2)C(C)C)C#N)N)C
InChI=1S/C19H23N3/c1-5-6-16-13(4)22-19(21)17(11-20)18(16)15-9-7-14(8-10-15)12(2)3/h7-10,12H,5-6H2,1-4H3,(H2,21,22)
XAAVMXTUVZBHBH-UHFFFAOYSA-N
CSID:3684133, http://www.chemspider.com/Chemical-Structure.3684133.html (accessed 23:10, May 21, 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) = 5.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.75 (Adapted Stein & Brown method) Melting Pt (deg C): 191.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.21E-009 (Modified Grain method) Subcooled liquid VP: 3.97E-007 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): 0.06361 log Kow used: 5.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.8096 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.72E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.376E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.92 (KowWin est) Log Kaw used: -9.501 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.421 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6905 Biowin2 (Non-Linear Model) : 0.8419 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8947 (months ) Biowin4 (Primary Survey Model) : 3.0265 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2208 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0300 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): 5.29E-005 Pa (3.97E-007 mm Hg) Log Koa (Koawin est ): 15.421 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0567 Octanol/air (Koa) model: 647 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.672 Mackay model : 0.819 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.8075 E-12 cm3/molecule-sec Half-Life = 0.385 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.616 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.746 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.031E+004 Log Koc: 4.702 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 = 3.861 (BCF = 7267) log Kow used: 5.92 (estimated) Volatilization from Water: Henry LC: 7.72E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.299E+008 hours (5.413E+006 days) Half-Life from Model Lake : 1.417E+009 hours (5.905E+007 days) Removal In Wastewater Treatment: Total removal: 91.78 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.01 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 7.95e-005 9.23 1000 Water 2.6 1.44e+003 1000 Soil 51.7 2.88e+003 1000 Sediment 45.7 1.3e+004 0 Persistence Time: 5.09e+003 hr
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