ChemSpider 2D Image | (1E)-1-(2-Nitrobenzylidene)-2-(4-nitrophenyl)hydrazine | C13H10N4O4

(1E)-1-(2-Nitrobenzylidene)-2-(4-nitrophenyl)hydrazine

  • Molecular FormulaC13H10N4O4
  • Average mass286.243 Da
  • Monoisotopic mass286.070190 Da
  • ChemSpider ID7875402

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-1-(2-Nitrobenzyliden)-2-(4-nitrophenyl)hydrazin [German] [ACD/IUPAC Name]
(1E)-1-(2-Nitrobenzylidene)-2-(4-nitrophenyl)hydrazine [ACD/IUPAC Name]
(1E)-1-(2-Nitrobenzylidène)-2-(4-nitrophényl)hydrazine [French] [ACD/IUPAC Name]
Benzaldehyde, 2-nitro-, 2-(4-nitrophenyl)hydrazone [ACD/Index Name]
(2E)-1-(4-Nitrophenyl)-2-[(2-nitrophenyl)methylidene]hydrazine
(E)-1-(4-NITROPHENYL)-2-[(2-NITROPHENYL)METHYLIDENE]HYDRAZINE
7510-47-6 [RN]
BENZALDEHYDE, 2-NITRO-,2-(4-NITROPHENYL)HYDRAZONE

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

Density: 1.4±0.1 g/cm3
Boiling Point: 488.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.5±3.0 kJ/mol
Flash Point: 249.4±28.7 °C
Index of Refraction: 1.650
Molar Refractivity: 74.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 580.13
ACD/KOC (pH 5.5): 3309.28
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 579.83
ACD/KOC (pH 7.4): 3307.55
Polar Surface Area: 116 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 62.8±7.0 dyne/cm
Molar Volume: 205.0±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) =  0.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.51E-016  (Modified Grain method)
    Subcooled liquid VP: 2.76E-013 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):  1700
       log Kow used: 0.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.651 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.892E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.64  (KowWin est)
  Log Kaw used:  -19.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.780
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3058
   Biowin2 (Non-Linear Model)     :   0.0271
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3948  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3249  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2833
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5460
 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):  3.68E-011 Pa (2.76E-013 mm Hg)
  Log Koa (Koawin est  ): 19.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.15E+004 
       Octanol/air (Koa) model:  1.48E+007 
   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 =   8.2604 E-12 cm3/molecule-sec
      Half-Life =     1.295 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.538 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    :  3.732E+004
      Log Koc:  4.572 

 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: 0.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.606E+017  hours   (2.336E+016 days)
    Half-Life from Model Lake : 6.116E+018  hours   (2.548E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.33e-007       31.1         1000       
   Water     43.7            900          1000       
   Soil      56.3            1.8e+003     1000       
   Sediment  0.0874          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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