ChemSpider 2D Image | Dimethyl 2-[(methoxyacetyl)amino]terephthalate | C13H15NO6

Dimethyl 2-[(methoxyacetyl)amino]terephthalate

  • Molecular FormulaC13H15NO6
  • Average mass281.261 Da
  • Monoisotopic mass281.089935 Da
  • ChemSpider ID955771

More details:






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

1,4-Benzenedicarboxylic acid, 2-[(2-methoxyacetyl)amino]-, dimethyl ester [ACD/Index Name]
2-[(2-Méthoxyacétyl)amino]téréphtalate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 2-[(methoxyacetyl)amino]terephthalate [ACD/IUPAC Name]
Dimethyl-2-[(methoxyacetyl)amino]terephthalat [German] [ACD/IUPAC Name]
1,4-benzenedicarboxylic acid, 2-[(methoxyacetyl)amino]-, dimethyl ester
2-(2-Methoxy-acetylamino)-terephthalic acid dimethyl ester
dimethyl 2-[(methoxyacetyl)amino]benzene-1,4-dicarboxylate
methyl 3-(2-methoxyacetylamino)-4-(methoxycarbonyl)benzoate
MFCD03576106

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

ZINC00860347 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 466.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 235.7±28.7 °C
Index of Refraction: 1.550
Molar Refractivity: 70.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 24.12
ACD/KOC (pH 5.5): 339.75
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 24.12
ACD/KOC (pH 7.4): 339.75
Polar Surface Area: 91 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 221.2±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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-007  (Modified Grain method)
    Subcooled liquid VP: 4.34E-006 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):  1266
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.897e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.314E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -12.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8248
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7951  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0955  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7662
   Biowin6 (MITI Non-Linear Model):   0.7161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1444
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000579 Pa (4.34E-006 mm Hg)
  Log Koa (Koawin est  ): 13.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00518 
       Octanol/air (Koa) model:  5.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.158 
       Mackay model           :  0.293 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.4202 E-12 cm3/molecule-sec
      Half-Life =     1.666 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.992 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.225 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.287 (BCF = 1.938)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.632E+010  hours   (1.93E+009 days)
    Half-Life from Model Lake : 5.053E+011  hours   (2.105E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       5.63e-007       40           1000       
   Water     31.8            360          1000       
   Soil      68.1            720          1000       
   Sediment  0.0687          3.24e+003    0          
     Persistence Time: 630 hr




                    

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