ChemSpider 2D Image | 1-(1,3-Dihydro-2H-inden-2-ylidene)-2-(2,4-dinitrophenyl)hydrazine | C15H12N4O4

1-(1,3-Dihydro-2H-inden-2-ylidene)-2-(2,4-dinitrophenyl)hydrazine

  • Molecular FormulaC15H12N4O4
  • Average mass312.280 Da
  • Monoisotopic mass312.085846 Da
  • ChemSpider ID4104664

More details:

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

1-(1,3-Dihydro-2H-inden-2-yliden)-2-(2,4-dinitrophenyl)hydrazin [German] [ACD/IUPAC Name]
1-(1,3-Dihydro-2H-inden-2-ylidene)-2-(2,4-dinitrophenyl)hydrazine [ACD/IUPAC Name]
1-(1,3-Dihydro-2H-indén-2-ylidène)-2-(2,4-dinitrophényl)hydrazine [French] [ACD/IUPAC Name]
2H-Inden-2-one, 1,3-dihydro-, 2-(2,4-dinitrophenyl)hydrazone [ACD/Index Name]
(2,4-dinitrophenyl)(indan-2-ylideneazamethyl)amine
1,3-dihydro-2H-inden-2-one (2,4-dinitrophenyl)hydrazone
1,3-dihydro-2H-inden-2-one N-(2,4-dinitrophenyl)hydrazone
2H-inden-2-one, 1,3-dihydro-, (2,4-dinitrophenyl)hydrazone
51758-37-3 [RN]
MFCD00598949
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC07893764 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 499.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.8±3.0 kJ/mol
    Flash Point: 256.1±31.5 °C
    Index of Refraction: 1.709
    Molar Refractivity: 81.5±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.42
    ACD/LogD (pH 5.5): 3.91
    ACD/BCF (pH 5.5): 551.30
    ACD/KOC (pH 5.5): 3187.59
    ACD/LogD (pH 7.4): 3.91
    ACD/BCF (pH 7.4): 553.17
    ACD/KOC (pH 7.4): 3198.41
    Polar Surface Area: 116 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 68.1±7.0 dyne/cm
    Molar Volume: 208.7±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.72E-017  (Modified Grain method)
    Subcooled liquid VP: 4.02E-014 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):  52.24
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5681 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.881E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -19.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.562
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4027
   Biowin2 (Non-Linear Model)     :   0.0576
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1875  (months      )
   Biowin4 (Primary Survey Model) :   3.1503  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4706
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7273
 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):  5.36E-012 Pa (4.02E-014 mm Hg)
  Log Koa (Koawin est  ): 21.562
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.6E+005 
       Octanol/air (Koa) model:  8.95E+008 
   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 =   8.5131 E-12 cm3/molecule-sec
      Half-Life =     1.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.077 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    :  1.218E+005
      Log Koc:  5.086 

 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 = 1.016 (BCF = 10.37)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.09E+017  hours   (3.788E+016 days)
    Half-Life from Model Lake : 9.917E+018  hours   (4.132E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       3.02e-007       30.1         1000       
   Water     18.6            1.44e+003    1000       
   Soil      81.3            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 2.12e+003 hr

    Click to predict properties on the Chemicalize site


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