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4-(4-Chlorophenyl)-2-(4-morpholinyl)nicotinonitrile
c1cc(ccc1c2ccnc(c2C#N)N3CCOCC3)Cl
InChI=1S/C16H14ClN3O/c17-13-3-1-12(2-4-13)14-5-6-19-16(15(14)11-18)20-7-9-21-10-8-20/h1-6H,7-10H2
URCJHNZCDQIUGK-UHFFFAOYSA-N
CSID:1228181, http://www.chemspider.com/Chemical-Structure.1228181.html (accessed 16:15, May 19, 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) = 3.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.90 (Adapted Stein & Brown method) Melting Pt (deg C): 184.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.03E-008 (Modified Grain method) Subcooled liquid VP: 9.26E-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): 12.55 log Kow used: 3.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2235.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.22E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.380E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.19 (KowWin est) Log Kaw used: -10.763 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.953 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0222 Biowin2 (Non-Linear Model) : 0.0027 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7701 (months ) Biowin4 (Primary Survey Model) : 2.8682 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0905 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3099 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): 0.000123 Pa (9.26E-007 mm Hg) Log Koa (Koawin est ): 13.953 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0243 Octanol/air (Koa) model: 22 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.467 Mackay model : 0.66 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 81.9677 E-12 cm3/molecule-sec Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.566 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.564 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1213 Log Koc: 3.084 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 = 1.759 (BCF = 57.35) log Kow used: 3.19 (estimated) Volatilization from Water: Henry LC: 4.22E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.402E+009 hours (1.001E+008 days) Half-Life from Model Lake : 2.62E+010 hours (1.092E+009 days) Removal In Wastewater Treatment: Total removal: 7.67 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.53 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 4.57e-006 3.13 1000 Water 9.96 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.395 1.3e+004 0 Persistence Time: 2.75e+003 hr
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