ChemSpider 2D Image | Dimethyl 2-{[ethoxy(oxo)acetyl]amino}terephthalate | C14H15NO7

Dimethyl 2-{[ethoxy(oxo)acetyl]amino}terephthalate

  • Molecular FormulaC14H15NO7
  • Average mass309.271 Da
  • Monoisotopic mass309.084839 Da
  • ChemSpider ID1692741

More details:






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

1,4-Benzenedicarboxylic acid, 2-[(2-ethoxy-1,2-dioxoethyl)amino]-, dimethyl ester [ACD/Index Name]
2-[(2-Éthoxy-2-oxoacétyl)amino]téréphtalate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 2-{[ethoxy(oxo)acetyl]amino}terephthalate [ACD/IUPAC Name]
Dimethyl-2-{[ethoxy(oxo)acetyl]amino}terephthalat [German] [ACD/IUPAC Name]
2-(Ethoxyoxalyl-amino)-terephthalic acid dimethyl ester
332943-13-2 [RN]
dimethyl 2-(2-ethoxy-2-oxoacetamido)terephthalate
dimethyl 2-[(2-ethoxy-2-oxoacetyl)amino]benzene-1,4-dicarboxylate
dimethyl 2-{[ethoxy(oxo)acetyl]amino}benzene-1,4-dicarboxylate
methyl 2-[(ethoxycarbonyl)carbonylamino]-4-(methoxycarbonyl)benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01935690 [DBID]
ZINC02936663 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.553
Molar Refractivity: 75.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 13.04
ACD/KOC (pH 5.5): 218.79
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 13.02
ACD/KOC (pH 7.4): 218.48
Polar Surface Area: 108 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 234.8±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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-008  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  410.7
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5218.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.79E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.597E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -12.708  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.368
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3330
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8821  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2938  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0252
   Biowin6 (MITI Non-Linear Model):   0.9352
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2847
 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):  0.000135 Pa (1.01E-006 mm Hg)
  Log Koa (Koawin est  ): 14.368
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0223 
       Octanol/air (Koa) model:  57.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.446 
       Mackay model           :  0.641 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.1281 E-12 cm3/molecule-sec
      Half-Life =     2.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.029 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.543 (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 = 0.582 (BCF = 3.815)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  4.79E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.15E+011  hours   (8.957E+009 days)
    Half-Life from Model Lake : 2.345E+012  hours   (9.771E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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-007       50.1         1000       
   Water     27              360          1000       
   Soil      72.9            720          1000       
   Sediment  0.0707          3.24e+003    0          
     Persistence Time: 670 hr




                    

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