ChemSpider 2D Image | MFCD00813105 | C16H14N2O4

MFCD00813105

  • Molecular FormulaC16H14N2O4
  • Average mass298.293 Da
  • Monoisotopic mass298.095367 Da
  • ChemSpider ID542550

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(E)-(2-Nitrobenzylidène)amino]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(1E)-(2-nitrophenyl)methylene]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-([(E)-(2-nitrophenyl)methylidene]amino)benzoate
Ethyl 4-[(E)-(2-nitrobenzylidene)amino]benzoate [ACD/IUPAC Name]
Ethyl 4-{[(E)-(2-nitrophenyl)methylene]amino}benzoate
ethyl 4-{[(E)-(2-nitrophenyl)methylidene]amino}benzoate
Ethyl-4-[(E)-(2-nitrobenzyliden)amino]benzoat [German] [ACD/IUPAC Name]
MFCD00813105
(E)-ethyl 4-((2-nitrobenzylidene)amino)benzoate
4-[(2-Nitro-benzylidene)-amino]-benzoic acid ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00131087 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 473.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.7±3.0 kJ/mol
Flash Point: 240.2±24.6 °C
Index of Refraction: 1.580
Molar Refractivity: 82.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 410.62
ACD/KOC (pH 5.5): 2583.97
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 410.66
ACD/KOC (pH 7.4): 2584.26
Polar Surface Area: 84 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 47.2±7.0 dyne/cm
Molar Volume: 246.1±7.0 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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-007  (Modified Grain method)
    Subcooled liquid VP: 3.44E-006 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):  7.113
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.806 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.939E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -6.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.217
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4747
   Biowin2 (Non-Linear Model)     :   0.5851
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5106  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5379  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0867
   Biowin6 (MITI Non-Linear Model):   0.0125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0099
 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):  0.000459 Pa (3.44E-006 mm Hg)
  Log Koa (Koawin est  ): 10.217
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00654 
       Octanol/air (Koa) model:  0.00405 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.191 
       Mackay model           :  0.344 
       Octanol/air (Koa) model:  0.245 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.6632 E-12 cm3/molecule-sec
      Half-Life =     2.294 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.524 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.267 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.119E+004
      Log Koc:  4.326 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.823E-004  L/mol-sec
  Kb Half-Life at pH 8:      32.188  years  
  Kb Half-Life at pH 7:     321.879  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.876 (BCF = 75.16)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.32E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.046E+005  hours   (1.269E+004 days)
    Half-Life from Model Lake : 3.323E+006  hours   (1.385E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       0.0307          55.1         1000       
   Water     12              900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.611           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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