ChemSpider 2D Image | MFCD00365850 | C17H14N2O7

MFCD00365850

  • Molecular FormulaC17H14N2O7
  • Average mass358.302 Da
  • Monoisotopic mass358.080109 Da
  • ChemSpider ID1155172

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

1,3-Benzenedicarboxylic acid, 5-[(4-nitrobenzoyl)amino]-, dimethyl ester [ACD/Index Name]
1,3-Dimethyl 5-[(4-nitrobenzoyl)amino]-1,3-benzenedicarboxylate
349396-06-1 [RN]
5-[(4-Nitrobenzoyl)amino]isophtalate de diméthyle [French] [ACD/IUPAC Name]
DIMETHYL 5-((4-NITROBENZOYL)AMINO)ISOPHTHALATE
dimethyl 5-[(4-nitrobenzoyl)amino]benzene-1,3-dicarboxylate
Dimethyl 5-[(4-nitrobenzoyl)amino]isophthalate [ACD/IUPAC Name]
Dimethyl-5-[(4-nitrobenzoyl)amino]isophthalat [German] [ACD/IUPAC Name]
MFCD00365850
5-(4-Nitro-benzoylamino)-isophthalic acid dimethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01234083 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 470.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.3±3.0 kJ/mol
    Flash Point: 238.5±28.7 °C
    Index of Refraction: 1.629
    Molar Refractivity: 90.9±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.61
    ACD/LogD (pH 5.5): 2.73
    ACD/BCF (pH 5.5): 70.55
    ACD/KOC (pH 5.5): 732.41
    ACD/LogD (pH 7.4): 2.73
    ACD/BCF (pH 7.4): 70.54
    ACD/KOC (pH 7.4): 732.31
    Polar Surface Area: 128 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 59.9±3.0 dyne/cm
    Molar Volume: 255.9±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.79E-011  (Modified Grain method)
    Subcooled liquid VP: 1.07E-008 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):  13.98
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.00E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.964E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -14.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.667
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8304
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4640  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8858  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3310
   Biowin6 (MITI Non-Linear Model):   0.0276
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4293
 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):  1.43E-006 Pa (1.07E-008 mm Hg)
  Log Koa (Koawin est  ): 16.667
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1 
       Octanol/air (Koa) model:  1.14E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1979 E-12 cm3/molecule-sec
      Half-Life =     8.929 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   107.146 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  91.93
      Log Koc:  1.963 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.601E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.153  days   
  Kb Half-Life at pH 7:     121.531  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.289 (BCF = 19.46)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  2E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.541E+012  hours   (2.309E+011 days)
    Half-Life from Model Lake : 6.045E+013  hours   (2.519E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       1.98e-007       214          1000       
   Water     15.3            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.146           8.1e+003     0          
     Persistence Time: 1.68e+003 hr

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