ChemSpider 2D Image | Dimethyl 2-{[4-(isobutyrylamino)benzoyl]amino}terephthalate | C21H22N2O6

Dimethyl 2-{[4-(isobutyrylamino)benzoyl]amino}terephthalate

  • Molecular FormulaC21H22N2O6
  • Average mass398.409 Da
  • Monoisotopic mass398.147797 Da
  • ChemSpider ID1644194

More details:

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

1,4-Benzenedicarboxylic acid, 2-[[4-[(2-methyl-1-oxopropyl)amino]benzoyl]amino]-, dimethyl ester [ACD/Index Name]
2-{[4-(Isobutyrylamino)benzoyl]amino}téréphtalate de diméthyle [French] [ACD/IUPAC Name]
dimethyl 2-({4-[(2-methylpropanoyl)amino]benzoyl}amino)benzene-1,4-dicarboxylate
Dimethyl 2-{[4-(isobutyrylamino)benzoyl]amino}terephthalate [ACD/IUPAC Name]
Dimethyl-2-{[4-(isobutyrylamino)benzoyl]amino}terephthalat [German] [ACD/IUPAC Name]
2-(4-Isobutyrylamino-benzoylamino)-terephthalic acid dimethyl ester
702647-91-4 [RN]
dimethyl 2-(4-isobutyramidobenzamido)terephthalate
dimethyl 2-[({4-[(2-methylpropanoyl)amino]phenyl}carbonyl)amino]benzene-1,4-dicarboxylate
dimethyl 2-[[4-(2-methylpropanoylamino)benzoyl]amino]benzene-1,4-dicarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02847255 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 547.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.7±3.0 kJ/mol
    Flash Point: 285.1±30.1 °C
    Index of Refraction: 1.611
    Molar Refractivity: 107.9±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.52
    ACD/LogD (pH 5.5): 3.27
    ACD/BCF (pH 5.5): 179.67
    ACD/KOC (pH 5.5): 1430.10
    ACD/LogD (pH 7.4): 3.27
    ACD/BCF (pH 7.4): 179.67
    ACD/KOC (pH 7.4): 1430.09
    Polar Surface Area: 111 Å2
    Polarizability: 42.8±0.5 10-24cm3
    Surface Tension: 52.8±3.0 dyne/cm
    Molar Volume: 310.6±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-013  (Modified Grain method)
    Subcooled liquid VP: 9.31E-011 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):  6.076
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.675 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.321E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -14.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.359
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3265
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4907  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1417  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4761
   Biowin6 (MITI Non-Linear Model):   0.1834
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1081
 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):  1.24E-008 Pa (9.31E-011 mm Hg)
  Log Koa (Koawin est  ): 17.359
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  242 
       Octanol/air (Koa) model:  5.61E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.1521 E-12 cm3/molecule-sec
      Half-Life =     0.706 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.471 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    :  342
      Log Koc:  2.534 

 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 = 1.745 (BCF = 55.65)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.214E+012  hours   (3.006E+011 days)
    Half-Life from Model Lake :  7.87E+013  hours   (3.279E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       2.05e-005       16.9         1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.42            8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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