ChemSpider 2D Image | Dimethyl 2-{[N-(3,4-dichlorobenzyl)-N-methylglycyl]amino}terephthalate | C20H20Cl2N2O5

Dimethyl 2-{[N-(3,4-dichlorobenzyl)-N-methylglycyl]amino}terephthalate

  • Molecular FormulaC20H20Cl2N2O5
  • Average mass439.289 Da
  • Monoisotopic mass438.074921 Da
  • ChemSpider ID11146000

More details:

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

1,4-Benzenedicarboxylic acid, 2-[[2-[[(3,4-dichlorophenyl)methyl]methylamino]acetyl]amino]-, dimethyl ester [ACD/Index Name]
2-{[N-(3,4-Dichlorobenzyl)-N-méthylglycyl]amino}téréphtalate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 2-{[N-(3,4-dichlorobenzyl)-N-methylglycyl]amino}terephthalate [ACD/IUPAC Name]
Dimethyl-2-{[N-(3,4-dichlorbenzyl)-N-methylglycyl]amino}terephthalat [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 591.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.2±3.0 kJ/mol
Flash Point: 311.2±30.1 °C
Index of Refraction: 1.605
Molar Refractivity: 111.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.77
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 817.98
ACD/KOC (pH 5.5): 3659.18
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1353.07
ACD/KOC (pH 7.4): 6052.90
Polar Surface Area: 85 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 52.5±3.0 dyne/cm
Molar Volume: 323.2±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-011  (Modified Grain method)
    Subcooled liquid VP: 2.08E-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):  0.4845
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  105.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.432E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -14.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.499
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5268
   Biowin2 (Non-Linear Model)     :   0.7969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7866  (months      )
   Biowin4 (Primary Survey Model) :   3.2586  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1911
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0601
 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):  2.77E-007 Pa (2.08E-009 mm Hg)
  Log Koa (Koawin est  ): 18.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.8 
       Octanol/air (Koa) model:  7.74E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.7783 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.514 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2252
      Log Koc:  3.352 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.674E-001  L/mol-sec
  Kb Half-Life at pH 8:      10.453  days   
  Kb Half-Life at pH 7:     104.532  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.506 (BCF = 320.4)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.096E+013  hours   (4.565E+011 days)
    Half-Life from Model Lake : 1.195E+014  hours   (4.98E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       3.38e-007       3.03         1000       
   Water     8.28            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  3.66            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

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