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Search term: MF = 'C_{14}H_{11}N_{5}O_{6}'
ChemSpider 2D Image | 1-(2,4-Dinitrophenyl)-2-[1-(3-nitrophenyl)ethylidene]hydrazine | C14H11N5O6

1-(2,4-Dinitrophenyl)-2-[1-(3-nitrophenyl)ethylidene]hydrazine

  • Molecular FormulaC14H11N5O6
  • Average mass345.267 Da
  • Monoisotopic mass345.070923 Da
  • ChemSpider ID306686

More details:

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

1-(2,4-Dinitrophenyl)-2-[1-(3-nitrophenyl)ethyliden]hydrazin [German] [ACD/IUPAC Name]
1-(2,4-Dinitrophenyl)-2-[1-(3-nitrophenyl)ethylidene]hydrazine [ACD/IUPAC Name]
1-(2,4-Dinitrophényl)-2-[1-(3-nitrophényl)éthylidène]hydrazine [French] [ACD/IUPAC Name]
Ethanone, 1-(3-nitrophenyl)-, 2-(2,4-dinitrophenyl)hydrazone [ACD/Index Name]
7471-23-0 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 520.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.3±3.0 kJ/mol
Flash Point: 268.5±32.9 °C
Index of Refraction: 1.676
Molar Refractivity: 84.9±0.5 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 290.70
ACD/KOC (pH 5.5): 2018.10
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 290.68
ACD/KOC (pH 7.4): 2017.97
Polar Surface Area: 162 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 70.5±7.0 dyne/cm
Molar Volume: 225.6±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.34E-018  (Modified Grain method)
    Subcooled liquid VP: 2.55E-015 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):  111.8
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9993 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.27E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.361E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -21.421  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0274
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0948  (months      )
   Biowin4 (Primary Survey Model) :   3.1314  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6445
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7773
 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):  3.4E-013 Pa (2.55E-015 mm Hg)
  Log Koa (Koawin est  ): 23.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.82E+006 
       Octanol/air (Koa) model:  2.64E+010 
   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 =   1.6825 E-12 cm3/molecule-sec
      Half-Life =     6.357 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    76.288 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    :  7.116E+004
      Log Koc:  4.852 

 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 = 0.541 (BCF = 3.473)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  9.27E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.175E+020  hours   (4.897E+018 days)
    Half-Life from Model Lake : 1.282E+021  hours   (5.342E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       5.82e-008       153          1000       
   Water     32.1            1.44e+003    1000       
   Soil      67.8            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.56e+003 hr

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