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4-(4-Morpholinyl)-2,2-diphenylbutanenitrile
c1ccc(cc1)C(CCN2CCOCC2)(C#N)c3ccccc3
InChI=1S/C20H22N2O/c21-17-20(18-7-3-1-4-8-18,19-9-5-2-6-10-19)11-12-22-13-15-23-16-14-22/h1-10H,11-16H2
DPKWJKWZGPRUPI-UHFFFAOYSA-N
CSID:198940, http://www.chemspider.com/Chemical-Structure.198940.html (accessed 20:14, Apr 29, 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) = 2.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 435.27 (Adapted Stein & Brown method) Melting Pt (deg C): 166.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.92E-008 (Modified Grain method) Subcooled liquid VP: 1.14E-006 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): 184.7 log Kow used: 2.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 233.08 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.557E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.96 (KowWin est) Log Kaw used: -10.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.273 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4283 Biowin2 (Non-Linear Model) : 0.3833 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0081 (months ) Biowin4 (Primary Survey Model) : 2.8991 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1164 Biowin6 (MITI Non-Linear Model): 0.0259 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7763 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): 0.000152 Pa (1.14E-006 mm Hg) Log Koa (Koawin est ): 13.273 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0197 Octanol/air (Koa) model: 4.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.416 Mackay model : 0.612 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 161.5076 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.795 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.514 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.99E+004 Log Koc: 4.299 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 = 1.580 (BCF = 37.98) log Kow used: 2.96 (estimated) Volatilization from Water: Henry LC: 1.19E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.612E+008 hours (3.588E+007 days) Half-Life from Model Lake : 9.395E+009 hours (3.915E+008 days) Removal In Wastewater Treatment: Total removal: 5.36 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.24 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 1.16e-005 1.59 1000 Water 10.9 1.44e+003 1000 Soil 88.8 2.88e+003 1000 Sediment 0.249 1.3e+004 0 Persistence Time: 2.66e+003 hr
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