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- Double-bond stereo
4-[(1E)-4-(Dimethylamino)-1-(4-fluorophenyl)-1-buten-1-yl]-3-(hydroxymethyl)benzonitrile
Fc2ccc(\C(=C/CCN(C)C)c1ccc(C#N)cc1CO)cc2
InChI=1S/C20H21FN2O/c1-23(2)11-3-4-19(16-6-8-18(21)9-7-16)20-10-5-15(13-22)12-17(20)14-24/h4-10,12,24H,3,11,14H2,1-2H3/b19-4+
IAICSOQOSARWDY-RMOCHZDMSA-N
CSID:9647619, http://www.chemspider.com/Chemical-Structure.9647619.html (accessed 22:09, Apr 23, 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) = 2.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.13 (Adapted Stein & Brown method) Melting Pt (deg C): 174.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.6E-010 (Modified Grain method) Subcooled liquid VP: 5.63E-009 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): 199.7 log Kow used: 2.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 116.49 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.81E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.420E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.80 (KowWin est) Log Kaw used: -11.624 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.424 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0436 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8981 (months ) Biowin4 (Primary Survey Model) : 3.1694 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0201 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9620 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): 7.51E-007 Pa (5.63E-009 mm Hg) Log Koa (Koawin est ): 14.424 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4 Octanol/air (Koa) model: 65.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 173.5640 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.740 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 163.799988 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 10.075 Min Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.406E+004 Log Koc: 4.148 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 = 0.803 (BCF = 6.357) log Kow used: 2.80 (estimated) Volatilization from Water: Henry LC: 5.81E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.815E+010 hours (7.563E+008 days) Half-Life from Model Lake : 1.98E+011 hours (8.25E+009 days) Removal In Wastewater Treatment: Total removal: 4.31 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.20 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 5.74e-005 0.151 1000 Water 11.9 1.44e+003 1000 Soil 87.9 2.88e+003 1000 Sediment 0.189 1.3e+004 0 Persistence Time: 2.56e+003 hr
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