Try beta.chemspider
[2-[(3-chloro-2-methyl-phenyl)amino]-2-oxo-ethyl] 3,4-dimethoxybenzoate
Cc1c(cccc1Cl)NC(=O)COC(=O)c2ccc(c(c2)OC)OC
InChI=1S/C18H18ClNO5/c1-11-13(19)5-4-6-14(11)20-17(21)10-25-18(22)12-7-8-15(23-2)16(9-12)24-3/h4-9H,10H2,1-3H3,(H,20,21)
KYOAWMKLDCKSAC-UHFFFAOYSA-N
CSID:1007031, http://www.chemspider.com/Chemical-Structure.1007031.html (accessed 21:47, Apr 28, 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) = 2.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 505.47 (Adapted Stein & Brown method) Melting Pt (deg C): 215.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-010 (Modified Grain method) Subcooled liquid VP: 2E-008 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): 18.13 log Kow used: 2.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.9582 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.89E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.964E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.87 (KowWin est) Log Kaw used: -11.618 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.488 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0947 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0835 (months ) Biowin4 (Primary Survey Model) : 3.6776 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6378 Biowin6 (MITI Non-Linear Model): 0.3269 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6837 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): 2.67E-006 Pa (2E-008 mm Hg) Log Koa (Koawin est ): 14.488 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.13 Octanol/air (Koa) model: 75.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.976 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.6364 E-12 cm3/molecule-sec Half-Life = 0.545 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.536 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 627 Log Koc: 2.797 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.740E-001 L/mol-sec Kb Half-Life at pH 8: 46.098 days Kb Half-Life at pH 7: 1.262 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.509 (BCF = 32.28) log Kow used: 2.87 (estimated) Volatilization from Water: Henry LC: 5.89E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.896E+010 hours (7.9E+008 days) Half-Life from Model Lake : 2.068E+011 hours (8.618E+009 days) Removal In Wastewater Treatment: Total removal: 4.73 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.61 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 1.96e-005 13.1 1000 Water 11.4 1.44e+003 1000 Soil 88.4 2.88e+003 1000 Sediment 0.212 1.3e+004 0 Persistence Time: 2.62e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight