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Search term: MF = 'C_{16}H_{13}N_{3}O_{7}'
ChemSpider 2D Image | Ethyl 4-[(2,4-dinitrobenzoyl)amino]benzoate | C16H13N3O7

Ethyl 4-[(2,4-dinitrobenzoyl)amino]benzoate

  • Molecular FormulaC16H13N3O7
  • Average mass359.290 Da
  • Monoisotopic mass359.075348 Da
  • ChemSpider ID2357566

More details:

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

4-[(2,4-Dinitrobenzoyl)amino]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(2,4-dinitrobenzoyl)amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-[(2,4-dinitrobenzoyl)amino]benzoate [ACD/IUPAC Name]
Ethyl-4-[(2,4-dinitrobenzoyl)amino]benzoat [German] [ACD/IUPAC Name]
4-(2,4-Dinitro-benzoylamino)-benzoic acid ethyl ester
ethyl 4-[(2,4-dinitrophenyl)carbonylamino]benzoate
ethyl 4-{[(2,4-dinitrophenyl)carbonyl]amino}benzoate
MFCD00596042

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

BAS 00375885 [DBID]
ZINC02753452 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 481.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±3.0 kJ/mol
Flash Point: 245.0±28.7 °C
Index of Refraction: 1.654
Molar Refractivity: 90.3±0.3 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 73.17
ACD/KOC (pH 5.5): 751.83
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 73.12
ACD/KOC (pH 7.4): 751.29
Polar Surface Area: 147 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 66.1±3.0 dyne/cm
Molar Volume: 246.4±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.27E-012  (Modified Grain method)
    Subcooled liquid VP: 1.39E-009 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):  5.435
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9362 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.324E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -14.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3507
   Biowin2 (Non-Linear Model)     :   0.4159
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1520  (months      )
   Biowin4 (Primary Survey Model) :   3.5470  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1542
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7097
 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):  1.85E-007 Pa (1.39E-009 mm Hg)
  Log Koa (Koawin est  ): 17.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.2 
       Octanol/air (Koa) model:  4.23E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.6891 E-12 cm3/molecule-sec
      Half-Life =     1.880 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.561 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  426
      Log Koc:  2.629 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.559E-002  L/mol-sec
  Kb Half-Life at pH 8:     144.305  days   
  Kb Half-Life at pH 7:       3.951  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.654 (BCF = 45.06)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.809E+012  hours   (2.837E+011 days)
    Half-Life from Model Lake : 7.428E+013  hours   (3.095E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       8.28e-007       45.1         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.302           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

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