Try beta.chemspider
2,4-Dichloro-N-methylaniline
CNc1ccc(cc1Cl)Cl
InChI=1S/C7H7Cl2N/c1-10-7-3-2-5(8)4-6(7)9/h2-4,10H,1H3
DDBLVMDBBKQXTA-UHFFFAOYSA-N
CSID:2079653, http://www.chemspider.com/Chemical-Structure.2079653.html (accessed 01:49, May 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) = 2.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 231.30 (Adapted Stein & Brown method) Melting Pt (deg C): 40.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0501 (Modified Grain method) Subcooled liquid VP: 0.069 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): 187.5 log Kow used: 2.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 700.48 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.30E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.190E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.91 (KowWin est) Log Kaw used: -4.027 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.937 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0651 Biowin2 (Non-Linear Model) : 0.0044 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2620 (weeks-months) Biowin4 (Primary Survey Model) : 3.1547 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0681 Biowin6 (MITI Non-Linear Model): 0.0210 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6121 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): 9.2 Pa (0.069 mm Hg) Log Koa (Koawin est ): 6.937 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.26E-007 Octanol/air (Koa) model: 2.12E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.18E-005 Mackay model : 2.61E-005 Octanol/air (Koa) model: 0.00017 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.9013 E-12 cm3/molecule-sec Half-Life = 2.182 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.187 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.89E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 174.1 Log Koc: 2.241 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 = 1.542 (BCF = 34.87) log Kow used: 2.91 (estimated) Volatilization from Water: Henry LC: 2.3E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 339.1 hours (14.13 days) Half-Life from Model Lake : 3811 hours (158.8 days) Removal In Wastewater Treatment: Total removal: 5.12 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.87 percent Total to Air: 0.13 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.32 52.4 1000 Water 19.5 900 1000 Soil 78.8 1.8e+003 1000 Sediment 0.365 8.1e+003 0 Persistence Time: 1.05e+003 hr
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