Try beta.chemspider
N-(2,4-Dichlorobenzyl)ethanamine
CCNCc1ccc(cc1Cl)Cl
InChI=1S/C9H11Cl2N/c1-2-12-6-7-3-4-8(10)5-9(7)11/h3-5,12H,2,6H2,1H3
MAJQQCVMLVPMIW-UHFFFAOYSA-N
CSID:425659, http://www.chemspider.com/Chemical-Structure.425659.html (accessed 22:38, Apr 27, 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) = 3.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 266.36 (Adapted Stein & Brown method) Melting Pt (deg C): 55.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.006 (Modified Grain method) Subcooled liquid VP: 0.0114 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): 626.2 log Kow used: 3.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 497.04 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.79E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.573E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.32 (KowWin est) Log Kaw used: -4.398 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.718 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4394 Biowin2 (Non-Linear Model) : 0.0568 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3594 (weeks-months) Biowin4 (Primary Survey Model) : 3.2659 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1694 Biowin6 (MITI Non-Linear Model): 0.0322 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1384 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): 1.52 Pa (0.0114 mm Hg) Log Koa (Koawin est ): 7.718 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.97E-006 Octanol/air (Koa) model: 1.28E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.13E-005 Mackay model : 0.000158 Octanol/air (Koa) model: 0.00102 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 81.7152 E-12 cm3/molecule-sec Half-Life = 0.131 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.571 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000115 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2662 Log Koc: 3.425 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 = 1.853 (BCF = 71.25) log Kow used: 3.32 (estimated) Volatilization from Water: Henry LC: 9.79E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 855.8 hours (35.66 days) Half-Life from Model Lake : 9456 hours (394 days) Removal In Wastewater Treatment: Total removal: 9.59 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.38 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.138 3.14 1000 Water 18.4 900 1000 Soil 80.5 1.8e+003 1000 Sediment 0.874 8.1e+003 0 Persistence Time: 1.05e+003 hr
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