Try beta.chemspider
- 1 of 1 defined stereocentres
Dimethyl 2-{[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino}terephthalate
C[C@@H](C(=O)Nc1cc(ccc1C(=O)OC)C(=O)OC)Oc2ccc(cc2Cl)Cl
InChI=1S/C19H17Cl2NO6/c1-10(28-16-7-5-12(20)9-14(16)21)17(23)22-15-8-11(18(24)26-2)4-6-13(15)19(25)27-3/h4-10H,1-3H3,(H,22,23)/t10-/m0/s1
UPKSLQMJDYCHOU-JTQLQIEISA-N
CSID:872127, http://www.chemspider.com/Chemical-Structure.872127.html (accessed 20:16, Apr 26, 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) = 5.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.13 (Adapted Stein & Brown method) Melting Pt (deg C): 224.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.3E-011 (Modified Grain method) Subcooled liquid VP: 5.95E-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): 0.1138 log Kow used: 5.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.1296 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.72E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.119E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.00 (KowWin est) Log Kaw used: -12.631 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.631 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8702 Biowin2 (Non-Linear Model) : 0.9976 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0121 (months ) Biowin4 (Primary Survey Model) : 3.6425 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4656 Biowin6 (MITI Non-Linear Model): 0.0803 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9918 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): 7.93E-007 Pa (5.95E-009 mm Hg) Log Koa (Koawin est ): 17.631 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.78 Octanol/air (Koa) model: 1.05E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.5566 E-12 cm3/molecule-sec Half-Life = 0.852 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.222 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 668.5 Log Koc: 2.825 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.035E-001 L/mol-sec Kb Half-Life at pH 8: 26.433 days Kb Half-Life at pH 7: 264.327 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.147 (BCF = 1402) log Kow used: 5.00 (estimated) Volatilization from Water: Henry LC: 5.72E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.113E+011 hours (8.805E+009 days) Half-Life from Model Lake : 2.305E+012 hours (9.606E+010 days) Removal In Wastewater Treatment: Total removal: 77.70 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.02 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 4.95e-006 20.4 1000 Water 6.16 1.44e+003 1000 Soil 75.1 2.88e+003 1000 Sediment 18.8 1.3e+004 0 Persistence Time: 3.5e+003 hr
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