Methyl 3-amino-2,5-dichlorobenzoate
COC(=O)c1cc(cc(c1Cl)N)Cl
InChI=1S/C8H7Cl2NO2/c1-13-8(12)5-2-4(9)3-6(11)7(5)10/h2-3H,11H2,1H3
DTSSCQVCVYZGSI-UHFFFAOYSA-N
CSID:22174, http://www.chemspider.com/Chemical-Structure.22174.html (accessed 07:10, 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) = 2.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 312.94 (Adapted Stein & Brown method) Melting Pt (deg C): 90.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000227 (Modified Grain method) Subcooled liquid VP: 0.000979 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): 208.9 log Kow used: 2.60 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 120 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 343.44 mg/L Wat Sol (Exper. database match) = 120.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.74E-009 atm-m3/mole Group Method: 5.35E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.146E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.60 (KowWin est) Log Kaw used: -6.560 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.160 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2184 Biowin2 (Non-Linear Model) : 0.1219 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3049 (weeks-months) Biowin4 (Primary Survey Model) : 3.3201 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2727 Biowin6 (MITI Non-Linear Model): 0.0581 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3449 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): 0.131 Pa (0.000979 mm Hg) Log Koa (Koawin est ): 9.160 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.3E-005 Octanol/air (Koa) model: 0.000355 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000829 Mackay model : 0.00184 Octanol/air (Koa) model: 0.0276 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.1077 E-12 cm3/molecule-sec Half-Life = 2.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.129 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00133 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 57.36 Log Koc: 1.759 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.392E-001 L/mol-sec Kb Half-Life at pH 8: 33.534 days Kb Half-Life at pH 7: 335.338 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.299 (BCF = 19.89) log Kow used: 2.60 (estimated) Volatilization from Water: Henry LC: 5.35E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.623E+005 hours (6764 days) Half-Life from Model Lake : 1.771E+006 hours (7.38E+004 days) Removal In Wastewater Treatment: Total removal: 3.41 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.31 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 0.042 50.3 1000 Water 15.3 900 1000 Soil 84.5 1.8e+003 1000 Sediment 0.152 8.1e+003 0 Persistence Time: 1.65e+003 hr
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