4-[(Methylamino)methyl]benzonitrile
CNCC1=CC=C(C=C1)C#N
InChI=1S/C9H10N2/c1-11-7-9-4-2-8(6-10)3-5-9/h2-5,11H,7H2,1H3
DWXAJFNXJVIBDP-UHFFFAOYSA-N
CSID:8782250, http://www.chemspider.com/Chemical-Structure.8782250.html (accessed 20:49, Sep 24, 2023)
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) = 1.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 263.19 (Adapted Stein & Brown method) Melting Pt (deg C): 57.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00676 (Modified Grain method) Subcooled liquid VP: 0.0135 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): 5.193e+004 log Kow used: 1.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8764.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.504E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.08 (KowWin est) Log Kaw used: -6.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.355 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1388 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8182 (weeks ) Biowin4 (Primary Survey Model) : 3.6149 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3597 Biowin6 (MITI Non-Linear Model): 0.2026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5447 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): 1.8 Pa (0.0135 mm Hg) Log Koa (Koawin est ): 7.355 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.67E-006 Octanol/air (Koa) model: 5.56E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.02E-005 Mackay model : 0.000133 Octanol/air (Koa) model: 0.000445 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 73.8065 E-12 cm3/molecule-sec Half-Life = 0.145 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.739 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.68E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 319.7 Log Koc: 2.505 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 = 0.133 (BCF = 1.359) log Kow used: 1.08 (estimated) Volatilization from Water: Henry LC: 1.3E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.446E+004 hours (2269 days) Half-Life from Model Lake : 5.942E+005 hours (2.476E+004 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.175 3.48 1000 Water 37.4 360 1000 Soil 62.4 720 1000 Sediment 0.0762 3.24e+003 0 Persistence Time: 485 hr
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