Try beta.chemspider
Dimethyl 5-[(3,5-dichloro-2-methoxybenzoyl)amino]isophthalate
COc1c(cc(cc1Cl)Cl)C(=O)Nc2cc(cc(c2)C(=O)OC)C(=O)OC
InChI=1S/C18H15Cl2NO6/c1-25-15-13(7-11(19)8-14(15)20)16(22)21-12-5-9(17(23)26-2)4-10(6-12)18(24)27-3/h4-8H,1-3H3,(H,21,22)
URDZVCTWVSRGBT-UHFFFAOYSA-N
CSID:2251125, http://www.chemspider.com/Chemical-Structure.2251125.html (accessed 05:37, Apr 24, 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) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.52 (Adapted Stein & Brown method) Melting Pt (deg C): 222.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.99E-011 (Modified Grain method) Subcooled liquid VP: 7.81E-009 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): 0.7558 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5102 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.65E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.299E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (KowWin est) Log Kaw used: -13.171 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.311 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8769 Biowin2 (Non-Linear Model) : 0.9980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0431 (months ) Biowin4 (Primary Survey Model) : 3.6628 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5498 Biowin6 (MITI Non-Linear Model): 0.1137 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7305 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): 1.04E-006 Pa (7.81E-009 mm Hg) Log Koa (Koawin est ): 17.311 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.88 Octanol/air (Koa) model: 5.02E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.2240 E-12 cm3/molecule-sec Half-Life = 4.809 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 57.712 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 155.1 Log Koc: 2.191 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.601E-001 L/mol-sec Kb Half-Life at pH 8: 12.153 days Kb Half-Life at pH 7: 121.531 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.484 (BCF = 305) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 1.65E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.204E+011 hours (3.002E+010 days) Half-Life from Model Lake : 7.859E+012 hours (3.275E+011 days) Removal In Wastewater Treatment: Total removal: 36.84 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.46 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 1.28e-006 115 1000 Water 8.3 1.44e+003 1000 Soil 88.2 2.88e+003 1000 Sediment 3.5 1.3e+004 0 Persistence Time: 2.96e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight