ChemSpider 2D Image | (1E)-(2-Nitrobenzylidene)hydrazine | C7H7N3O2

(1E)-(2-Nitrobenzylidene)hydrazine

  • Molecular FormulaC7H7N3O2
  • Average mass165.149 Da
  • Monoisotopic mass165.053833 Da
  • ChemSpider ID7838542

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-(2-Nitrobenzyliden)hydrazin [German] [ACD/IUPAC Name]
(1E)-(2-Nitrobenzylidene)hydrazine [ACD/IUPAC Name]
(1E)-(2-Nitrobenzylidène)hydrazine [French] [ACD/IUPAC Name]
Benzaldehyde, 2-nitro-, hydrazone [ACD/Index Name]
(1E)-[(2-Nitrophenyl)methylidene]hydrazine
(2-Nitrobenzylidene)hydrazine [ACD/IUPAC Name]
3718-21-6 [RN]
824967-30-8 [RN]

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

NSC117398 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 339.6±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.3±3.0 kJ/mol
Flash Point: 159.2±28.4 °C
Index of Refraction: 1.611
Molar Refractivity: 42.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 7.10
ACD/KOC (pH 5.5): 141.59
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 7.10
ACD/KOC (pH 7.4): 141.59
Polar Surface Area: 84 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 58.9±7.0 dyne/cm
Molar Volume: 123.5±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) =  -1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.9E-011  (Modified Grain method)
    Subcooled liquid VP: 2.94E-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):  1e+006
       log Kow used: -1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67399 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.13E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.071E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.44  (KowWin est)
  Log Kaw used:  -16.478  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6684
   Biowin2 (Non-Linear Model)     :   0.6568
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8320  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6080  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2317
   Biowin6 (MITI Non-Linear Model):   0.2187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0497
 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):  3.92E-007 Pa (2.94E-009 mm Hg)
  Log Koa (Koawin est  ): 15.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.65 
       Octanol/air (Koa) model:  268 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.9290 E-12 cm3/molecule-sec
      Half-Life =     3.652 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    43.821 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  804.6
      Log Koc:  2.906 

 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: -1.44 (estimated)

 Volatilization from Water:
    Henry LC:  8.13E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.283E+014  hours   (3.868E+013 days)
    Half-Life from Model Lake : 1.013E+016  hours   (4.22E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       7.49e-009       87.6         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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