ChemSpider 2D Image | 4-{(E)-[(2E)-3-(4-Nitrophenyl)-2-propen-1-ylidene]amino}benzoic acid | C16H12N2O4

4-{(E)-[(2E)-3-(4-Nitrophenyl)-2-propen-1-ylidene]amino}benzoic acid

  • Molecular FormulaC16H12N2O4
  • Average mass296.277 Da
  • Monoisotopic mass296.079712 Da
  • ChemSpider ID4760699

  • Double-bond stereo - Double-bond stereo

More details:

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

4-{(E)-[(2E)-3-(4-Nitrophenyl)-2-propen-1-yliden]amino}benzoesäure [German] [ACD/IUPAC Name]
4-{(E)-[(2E)-3-(4-Nitrophenyl)-2-propen-1-ylidene]amino}benzoic acid [ACD/IUPAC Name]
Acide 4-{(E)-[(2E)-3-(4-nitrophényl)-2-propén-1-ylidène]amino}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(1E,2E)-3-(4-nitrophenyl)-2-propen-1-ylidene]amino]- [ACD/Index Name]
4-((E)-((E)-3-(4-nitrophenyl)allylidene)amino)benzoic acid
4-[(1E,3E)-4-(4-nitrophenyl)-1-azabuta-1,3-dienyl]benzoic acid
4-[(E)-[(2E)-3-(4-NITROPHENYL)PROP-2-EN-1-YLIDENE]AMINO]BENZOIC ACID
4-[3-(4-Nitro-phenyl)-allylideneamino]-benzoic acid
67912-49-6 [RN]
MFCD00481530

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 509.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.2±3.0 kJ/mol
    Flash Point: 262.1±30.1 °C
    Index of Refraction: 1.602
    Molar Refractivity: 81.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.48
    ACD/LogD (pH 5.5): 3.29
    ACD/BCF (pH 5.5): 113.74
    ACD/KOC (pH 5.5): 579.33
    ACD/LogD (pH 7.4): 1.59
    ACD/BCF (pH 7.4): 2.26
    ACD/KOC (pH 7.4): 11.53
    Polar Surface Area: 95 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 52.2±7.0 dyne/cm
    Molar Volume: 237.8±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.53E-009  (Modified Grain method)
    Subcooled liquid VP: 2.21E-007 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):  3.877
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7102 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.69E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.550E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -9.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4783
   Biowin2 (Non-Linear Model)     :   0.2167
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4627  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3196  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0475
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1887
 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):  2.95E-005 Pa (2.21E-007 mm Hg)
  Log Koa (Koawin est  ): 13.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.102 
       Octanol/air (Koa) model:  4.93 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.786 
       Mackay model           :  0.891 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.6726 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  67.2726 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.151 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.908 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.838 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7156
      Log Koc:  3.855 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  5.69E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.771E+008  hours   (7.38E+006 days)
    Half-Life from Model Lake : 1.932E+009  hours   (8.051E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       0.000259        2.08         1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.23            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

    Click to predict properties on the Chemicalize site


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