ChemSpider 2D Image | (1E)-1-(1,3-Benzodioxol-5-ylmethylene)-2-(4-nitrophenyl)hydrazine | C14H11N3O4

(1E)-1-(1,3-Benzodioxol-5-ylmethylene)-2-(4-nitrophenyl)hydrazine

  • Molecular FormulaC14H11N3O4
  • Average mass285.255 Da
  • Monoisotopic mass285.074951 Da
  • ChemSpider ID4488794

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-1-(1,3-Benzodioxol-5-ylmethylen)-2-(4-nitrophenyl)hydrazin [German] [ACD/IUPAC Name]
(1E)-1-(1,3-Benzodioxol-5-ylmethylene)-2-(4-nitrophenyl)hydrazine [ACD/IUPAC Name]
(1E)-1-(1,3-Benzodioxol-5-ylméthylène)-2-(4-nitrophényl)hydrazine [French] [ACD/IUPAC Name]
1,3-Benzodioxole-5-carboxaldehyde, 2-(4-nitrophenyl)hydrazone [ACD/Index Name]
((1E)-2-(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-1-azavinyl)(4-nitrophenyl)amine
(1E)-1-(1,3-benzodioxol-5-ylmethylidene)-2-(4-nitrophenyl)hydrazine
1,3-benzodioxole-5-carbaldehyde (4-nitrophenyl)hydrazone
1,3-benzodioxole-5-carbaldehyde N-(4-nitrophenyl)hydrazone
1,3-benzodioxole-5-carboxaldehyde, (4-nitrophenyl)hydrazone
1061349-31-2 [RN]
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 469.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.2±3.0 kJ/mol
    Flash Point: 237.7±28.7 °C
    Index of Refraction: 1.660
    Molar Refractivity: 74.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 3.58
    ACD/BCF (pH 5.5): 307.93
    ACD/KOC (pH 5.5): 2103.01
    ACD/LogD (pH 7.4): 3.58
    ACD/BCF (pH 7.4): 307.93
    ACD/KOC (pH 7.4): 2103.02
    Polar Surface Area: 89 Å2
    Polarizability: 29.3±0.5 10-24cm3
    Surface Tension: 58.5±7.0 dyne/cm
    Molar Volume: 200.2±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.7E-008  (Modified Grain method)
    Subcooled liquid VP: 2.3E-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):  14.26
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3731 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.764E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -10.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5705
   Biowin2 (Non-Linear Model)     :   0.7203
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2830  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4820  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1339
   Biowin6 (MITI Non-Linear Model):   0.0159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2231
 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):  0.000307 Pa (2.3E-006 mm Hg)
  Log Koa (Koawin est  ): 13.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00978 
       Octanol/air (Koa) model:  3.82 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.261 
       Mackay model           :  0.439 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.5898 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.395 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.35 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2306
      Log Koc:  3.363 

 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 = 1.672 (BCF = 46.95)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.232E+008  hours   (2.18E+007 days)
    Half-Life from Model Lake : 5.708E+009  hours   (2.378E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       2.1e-005        4.79         1000       
   Water     12.6            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.342           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

    Click to predict properties on the Chemicalize site


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