ChemSpider 2D Image | Dimethyl 2-[(3,4,5-triethoxybenzoyl)amino]terephthalate | C23H27NO8

Dimethyl 2-[(3,4,5-triethoxybenzoyl)amino]terephthalate

  • Molecular FormulaC23H27NO8
  • Average mass445.462 Da
  • Monoisotopic mass445.173676 Da
  • ChemSpider ID2137807

More details:

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

1,4-Benzenedicarboxylic acid, 2-[(3,4,5-triethoxybenzoyl)amino]-, dimethyl ester [ACD/Index Name]
2-[(3,4,5-Triéthoxybenzoyl)amino]téréphtalate de diméthyle [French] [ACD/IUPAC Name]
dimethyl 2-[(3,4,5-triethoxybenzoyl)amino]benzene-1,4-dicarboxylate
Dimethyl 2-[(3,4,5-triethoxybenzoyl)amino]terephthalate [ACD/IUPAC Name]
Dimethyl-2-[(3,4,5-triethoxybenzoyl)amino]terephthalat [German] [ACD/IUPAC Name]
1,4-dimethyl 2-[(3,4,5-triethoxybenzene)amido]benzene-1,4-dicarboxylate
2-(3,4,5-Triethoxy-benzoylamino)-terephthalic acid dimethyl ester
346725-69-7 [RN]
AC1MEWYM
AC1Q360H
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11841376 [DBID]
BIM-0028322.P001 [DBID]
CBMicro_028235 [DBID]
ZINC08396333 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 536.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.3±3.0 kJ/mol
    Flash Point: 278.1±30.1 °C
    Index of Refraction: 1.561
    Molar Refractivity: 118.3±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 5.95
    ACD/LogD (pH 5.5): 4.59
    ACD/BCF (pH 5.5): 1805.47
    ACD/KOC (pH 5.5): 7458.73
    ACD/LogD (pH 7.4): 4.59
    ACD/BCF (pH 7.4): 1805.41
    ACD/KOC (pH 7.4): 7458.48
    Polar Surface Area: 109 Å2
    Polarizability: 46.9±0.5 10-24cm3
    Surface Tension: 44.8±3.0 dyne/cm
    Molar Volume: 365.6±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-012  (Modified Grain method)
    Subcooled liquid VP: 5.55E-010 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):  0.4593
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.4977 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.46E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.037E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -14.998  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4897
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2666  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0997  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9780
   Biowin6 (MITI Non-Linear Model):   0.8019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3489
 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):  7.4E-008 Pa (5.55E-010 mm Hg)
  Log Koa (Koawin est  ): 19.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  40.5 
       Octanol/air (Koa) model:  3.37E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.3066 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.207 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  843.6
      Log Koc:  2.926 

 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 = 2.491 (BCF = 310.1)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.46E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.023E+013  hours   (2.093E+012 days)
    Half-Life from Model Lake :  5.48E+014  hours   (2.283E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       4.59e-007       2.41         1000       
   Water     10.7            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  3.51            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

    Click to predict properties on the Chemicalize site


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