N-Benzyl-3-methylaniline
Cc1cccc(c1)NCc2ccccc2
InChI=1S/C14H15N/c1-12-6-5-9-14(10-12)15-11-13-7-3-2-4-8-13/h2-10,15H,11H2,1H3
HHZDSDSOSVITOZ-UHFFFAOYSA-N
CSID:192959, http://www.chemspider.com/Chemical-Structure.192959.html (accessed 23:55, Apr 18, 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) = 3.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 312.59 (Adapted Stein & Brown method) Melting Pt (deg C): 80.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000294 (Modified Grain method) Subcooled liquid VP: 0.000997 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): 39.71 log Kow used: 3.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20.81 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.72E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.922E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.58 (KowWin est) Log Kaw used: -4.818 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.398 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6026 Biowin2 (Non-Linear Model) : 0.6630 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5754 (weeks-months) Biowin4 (Primary Survey Model) : 3.3911 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0273 Biowin6 (MITI Non-Linear Model): 0.0418 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4615 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): 0.133 Pa (0.000997 mm Hg) Log Koa (Koawin est ): 8.398 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.26E-005 Octanol/air (Koa) model: 6.14E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000814 Mackay model : 0.0018 Octanol/air (Koa) model: 0.00489 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 125.0300 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.027 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00131 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4235 Log Koc: 3.627 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 = 2.055 (BCF = 113.6) log Kow used: 3.58 (estimated) Volatilization from Water: Henry LC: 3.72E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2212 hours (92.17 days) Half-Life from Model Lake : 2.425E+004 hours (1010 days) Removal In Wastewater Treatment: Total removal: 15.00 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.78 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.088 2.05 1000 Water 17.8 900 1000 Soil 80.6 1.8e+003 1000 Sediment 1.56 8.1e+003 0 Persistence Time: 1.07e+003 hr
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