ChemSpider 2D Image | Dimethyl 2-{[(2,4-dichlorophenoxy)acetyl]amino}terephthalate | C18H15Cl2NO6

Dimethyl 2-{[(2,4-dichlorophenoxy)acetyl]amino}terephthalate

  • Molecular FormulaC18H15Cl2NO6
  • Average mass412.221 Da
  • Monoisotopic mass411.027649 Da
  • ChemSpider ID948386

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,4-Benzenedicarboxylic acid, 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-, dimethyl ester [ACD/Index Name]
2-{[2-(2,4-Dichlorophénoxy)acétyl]amino}téréphtalate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 2-{[(2,4-dichlorophenoxy)acetyl]amino}terephthalate [ACD/IUPAC Name]
Dimethyl-2-{[(2,4-dichlorphenoxy)acetyl]amino}terephthalat [German] [ACD/IUPAC Name]
2-[2-(2,4-Dichloro-phenoxy)-acetylamino]-terephthalic acid dimethyl ester
334498-94-1 [RN]
AC1LLP1J
AGN-PC-0K0PGZ
AKOS000541242
dimethyl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]benzene-1,4-dicarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01058104 [DBID]
ZINC00848464 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 608.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.4±3.0 kJ/mol
    Flash Point: 321.8±31.5 °C
    Index of Refraction: 1.605
    Molar Refractivity: 100.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.22
    ACD/LogD (pH 5.5): 4.50
    ACD/BCF (pH 5.5): 1548.00
    ACD/KOC (pH 5.5): 6680.92
    ACD/LogD (pH 7.4): 4.50
    ACD/BCF (pH 7.4): 1547.97
    ACD/KOC (pH 7.4): 6680.76
    Polar Surface Area: 91 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 53.1±3.0 dyne/cm
    Molar Volume: 290.6±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.58

 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: 7.8E-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):  0.3165
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.181 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.31E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.027E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -12.754  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.334
      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)    :   0.6070
   Biowin6 (MITI Non-Linear Model):   0.1790
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7204
 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 (7.8E-009 mm Hg)
  Log Koa (Koawin est  ): 17.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.88 
       Octanol/air (Koa) model:  5.3E+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 =   7.4237 E-12 cm3/molecule-sec
      Half-Life =     1.441 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.289 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    :  404.3
      Log Koc:  2.607 

 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 = 2.825 (BCF = 668.6)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.31E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.758E+011  hours   (1.149E+010 days)
    Half-Life from Model Lake : 3.009E+012  hours   (1.254E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       3.14e-006       34.6         1000       
   Water     7.49            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  8.9             1.3e+004     0          
     Persistence Time: 3.14e+003 hr

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