ChemSpider 2D Image | 2-(3-Nitrophenyl)-2-oxoethyl 4-(benzoylamino)benzoate | C22H16N2O6

2-(3-Nitrophenyl)-2-oxoethyl 4-(benzoylamino)benzoate

  • Molecular FormulaC22H16N2O6
  • Average mass404.372 Da
  • Monoisotopic mass404.100830 Da
  • ChemSpider ID937346

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

2-(3-Nitrophenyl)-2-oxoethyl 4-(benzoylamino)benzoate [ACD/IUPAC Name]
2-(3-Nitrophenyl)-2-oxoethyl-4-(benzoylamino)benzoat [German] [ACD/IUPAC Name]
4-(Benzoylamino)benzoate de 2-(3-nitrophényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(benzoylamino)-, 2-(3-nitrophenyl)-2-oxoethyl ester [ACD/Index Name]
[2-(3-nitrophenyl)-2-oxoethyl] 4-benzamidobenzoate
2-(3-nitrophenyl)-2-oxoethyl 4-[(phenylcarbonyl)amino]benzoate
2-(3-NITROPHENYL)-2-OXOETHYL 4-BENZAMIDOBENZOATE
2-{3-nitrophenyl}-2-oxoethyl 4-(benzoylamino)benzoate
331277-36-2 [RN]
4-Benzoylamino-benzoic acid 2-(3-nitro-phenyl)-2-oxo-ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/09887047 [DBID]
BAS 00381924 [DBID]
ZINC00823765 [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: 536.1±40.0 °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: 278.0±27.3 °C
    Index of Refraction: 1.662
    Molar Refractivity: 108.7±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.33
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 563.54
    ACD/KOC (pH 5.5): 3241.28
    ACD/LogD (pH 7.4): 3.92
    ACD/BCF (pH 7.4): 563.54
    ACD/KOC (pH 7.4): 3241.26
    Polar Surface Area: 118 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 62.9±3.0 dyne/cm
    Molar Volume: 294.0±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-013  (Modified Grain method)
    Subcooled liquid VP: 6.55E-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):  1.009
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7486 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.228E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -14.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.512
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7692
   Biowin2 (Non-Linear Model)     :   0.9466
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2215  (months      )
   Biowin4 (Primary Survey Model) :   3.5730  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0659
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1623
 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):  8.73E-009 Pa (6.55E-011 mm Hg)
  Log Koa (Koawin est  ): 18.512
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  344 
       Octanol/air (Koa) model:  7.98E+005 
   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 =   7.1342 E-12 cm3/molecule-sec
      Half-Life =     1.499 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.991 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    :  1360
      Log Koc:  3.134 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.190E-001  L/mol-sec
  Kb Half-Life at pH 8:       8.729  days   
  Kb Half-Life at pH 7:      87.294  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.224 (BCF = 16.74)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.018E+013  hours   (1.674E+012 days)
    Half-Life from Model Lake : 4.384E+014  hours   (1.826E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       3.41e-006       36           1000       
   Water     9.04            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.977           1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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