Try beta.chemspider
(2-Chlorophenyl)(4-morpholinyl)acetonitrile
c1ccc(c(c1)C(C#N)N2CCOCC2)Cl
InChI=1S/C12H13ClN2O/c13-11-4-2-1-3-10(11)12(9-14)15-5-7-16-8-6-15/h1-4,12H,5-8H2
WCGTVEDYSDLRPA-UHFFFAOYSA-N
CSID:3037350, http://www.chemspider.com/Chemical-Structure.3037350.html (accessed 16:26, May 16, 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) = 1.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 351.21 (Adapted Stein & Brown method) Melting Pt (deg C): 113.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.64E-005 (Modified Grain method) Subcooled liquid VP: 0.000124 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): 8872 log Kow used: 1.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 80475 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.21E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.757E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.45 (KowWin est) Log Kaw used: -9.595 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.045 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2068 Biowin2 (Non-Linear Model) : 0.0330 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1236 (months ) Biowin4 (Primary Survey Model) : 2.9780 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1044 Biowin6 (MITI Non-Linear Model): 0.0279 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7270 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): 0.0165 Pa (0.000124 mm Hg) Log Koa (Koawin est ): 11.045 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000181 Octanol/air (Koa) model: 0.0272 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00651 Mackay model : 0.0143 Octanol/air (Koa) model: 0.685 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.8976 E-12 cm3/molecule-sec Half-Life = 0.134 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.606 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0104 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 266.3 Log Koc: 2.425 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 = 0.420 (BCF = 2.629) log Kow used: 1.45 (estimated) Volatilization from Water: Henry LC: 6.21E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.451E+008 hours (6.044E+006 days) Half-Life from Model Lake : 1.582E+009 hours (6.593E+007 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 5.83e-005 3.21 1000 Water 35.7 1.44e+003 1000 Soil 64.2 2.88e+003 1000 Sediment 0.0892 1.3e+004 0 Persistence Time: 1.46e+003 hr
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