ChemSpider 2D Image | methyl 4-acetamido-2-((4-nitrobenzyl)oxy)benzoate | C17H16N2O6

methyl 4-acetamido-2-((4-nitrobenzyl)oxy)benzoate

  • Molecular FormulaC17H16N2O6
  • Average mass344.319 Da
  • Monoisotopic mass344.100830 Da
  • ChemSpider ID21268029

More details:

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

1033463-24-9 [RN]
4-Acétamido-2-[(4-nitrobenzyl)oxy]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(acetylamino)-2-[(4-nitrophenyl)methoxy]-, methyl ester [ACD/Index Name]
methyl 4-acetamido-2-((4-nitrobenzyl)oxy)benzoate
Methyl 4-acetamido-2-[(4-nitrobenzyl)oxy]benzoate [ACD/IUPAC Name]
Methyl-4-acetamido-2-[(4-nitrobenzyl)oxy]benzoat [German] [ACD/IUPAC Name]
CC-0721
methyl 4-(acetylamino)-2-[(4-nitrobenzyl)oxy]benzenecarboxylate
Methyl 4-(acetylamino)-2-[(4-nitrobenzyl)oxy]-benzenecarboxylate
methyl 4-acetamido-2-[(4-nitrophenyl)methoxy]benzoate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 593.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.5±3.0 kJ/mol
    Flash Point: 312.9±30.1 °C
    Index of Refraction: 1.618
    Molar Refractivity: 90.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.27
    ACD/LogD (pH 5.5): 3.12
    ACD/BCF (pH 5.5): 139.38
    ACD/KOC (pH 5.5): 1192.38
    ACD/LogD (pH 7.4): 3.12
    ACD/BCF (pH 7.4): 139.38
    ACD/KOC (pH 7.4): 1192.38
    Polar Surface Area: 110 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 55.1±3.0 dyne/cm
    Molar Volume: 257.0±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.27E-011  (Modified Grain method)
    Subcooled liquid VP: 9.15E-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):  8.48
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.49E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.884E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -13.514  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.454
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7948
   Biowin2 (Non-Linear Model)     :   0.9903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2965  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7541  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1684
   Biowin6 (MITI Non-Linear Model):   0.0120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4305
 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):  1.22E-006 Pa (9.15E-009 mm Hg)
  Log Koa (Koawin est  ): 16.454
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46 
       Octanol/air (Koa) model:  6.98E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.6172 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.536 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  601.9
      Log Koc:  2.780 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.561 (BCF = 36.41)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  7.49E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.451E+012  hours   (6.044E+010 days)
    Half-Life from Model Lake : 1.582E+013  hours   (6.593E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       8.23e-007       5.07         1000       
   Water     13.1            900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.261           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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