N-(4-Aminobenzyl)-3-chloropropanamide
c1cc(ccc1CNC(=O)CCCl)N
InChI=1S/C10H13ClN2O/c11-6-5-10(14)13-7-8-1-3-9(12)4-2-8/h1-4H,5-7,12H2,(H,13,14)
DWRMIFMQPYSJND-UHFFFAOYSA-N
CSID:169612, http://www.chemspider.com/Chemical-Structure.169612.html (accessed 21:00, Apr 17, 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) = 0.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 402.80 (Adapted Stein & Brown method) Melting Pt (deg C): 156.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.23E-007 (Modified Grain method) Subcooled liquid VP: 7.11E-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): 7216 log Kow used: 0.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26503 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.28E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.253E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.84 (KowWin est) Log Kaw used: -10.873 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.713 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5113 Biowin2 (Non-Linear Model) : 0.2535 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3668 (weeks-months) Biowin4 (Primary Survey Model) : 3.5373 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1254 Biowin6 (MITI Non-Linear Model): 0.0330 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3613 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): 0.000948 Pa (7.11E-006 mm Hg) Log Koa (Koawin est ): 11.713 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00316 Octanol/air (Koa) model: 0.127 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.103 Mackay model : 0.202 Octanol/air (Koa) model: 0.91 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 142.1133 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.903 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.152 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 304.8 Log Koc: 2.484 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 = 0.500 (BCF = 3.162) log Kow used: 0.84 (estimated) Volatilization from Water: Henry LC: 3.28E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.603E+009 hours (1.085E+008 days) Half-Life from Model Lake : 2.84E+010 hours (1.183E+009 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 4.95e-006 1.81 1000 Water 42.2 900 1000 Soil 57.7 1.8e+003 1000 Sediment 0.0866 8.1e+003 0 Persistence Time: 1.03e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight