ChemSpider 2D Image | Propyl 4-[(2-nitrobenzoyl)amino]benzoate | C17H16N2O5

Propyl 4-[(2-nitrobenzoyl)amino]benzoate

  • Molecular FormulaC17H16N2O5
  • Average mass328.319 Da
  • Monoisotopic mass328.105927 Da
  • ChemSpider ID1619180

More details:

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

4-[(2-Nitrobenzoyl)amino]benzoate de propyle [French] [ACD/IUPAC Name]
4-[[(2-nitrophenyl)-oxomethyl]amino]benzoic acid propyl ester
Benzoic acid, 4-[(2-nitrobenzoyl)amino]-, propyl ester [ACD/Index Name]
Propyl 4-[(2-nitrobenzoyl)amino]benzoate [ACD/IUPAC Name]
Propyl-4-[(2-nitrobenzoyl)amino]benzoat [German] [ACD/IUPAC Name]
312588-79-7 [RN]
4-(2-Nitro-benzoylamino)-benzoic acid propyl ester
MFCD01163412
PROPYL 4-(2-NITROBENZAMIDO)BENZOATE
propyl 4-[(2-nitrophenyl)carbonylamino]benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00623732 [DBID]
BIM-0019104.P001 [DBID]
CBMicro_019157 [DBID]
EU-0036221 [DBID]
ZINC02745420 [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: 429.5±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.5±3.0 kJ/mol
    Flash Point: 213.5±24.6 °C
    Index of Refraction: 1.622
    Molar Refractivity: 88.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.69
    ACD/LogD (pH 5.5): 3.27
    ACD/BCF (pH 5.5): 179.97
    ACD/KOC (pH 5.5): 1431.77
    ACD/LogD (pH 7.4): 3.27
    ACD/BCF (pH 7.4): 179.96
    ACD/KOC (pH 7.4): 1431.72
    Polar Surface Area: 101 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 56.0±3.0 dyne/cm
    Molar Volume: 251.1±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-010  (Modified Grain method)
    Subcooled liquid VP: 1.85E-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):  2.22
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.257 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.347E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -11.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.380
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6705
   Biowin2 (Non-Linear Model)     :   0.9314
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3900  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7001  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1831
   Biowin6 (MITI Non-Linear Model):   0.0150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5650
 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):  2.47E-006 Pa (1.85E-008 mm Hg)
  Log Koa (Koawin est  ): 15.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22 
       Octanol/air (Koa) model:  589 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3234 E-12 cm3/molecule-sec
      Half-Life =     1.461 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.526 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  681.3
      Log Koc:  2.833 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.717E-002  L/mol-sec
  Kb Half-Life at pH 8:     170.052  days   
  Kb Half-Life at pH 7:       4.656  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.172 (BCF = 148.7)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  5.47E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.939E+010  hours   (8.081E+008 days)
    Half-Life from Model Lake : 2.116E+011  hours   (8.816E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       2.76e-005       35.1         1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.41            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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