ChemSpider 2D Image | 1,2-Bis(2,4,6-trinitrophenyl)hydrazine | C12H6N8O12

1,2-Bis(2,4,6-trinitrophenyl)hydrazine

  • Molecular FormulaC12H6N8O12
  • Average mass454.222 Da
  • Monoisotopic mass454.010529 Da
  • ChemSpider ID3070198

More details:

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

1,2-Bis(2,4,6-trinitrophenyl)hydrazin [German] [ACD/IUPAC Name]
1,2-Bis(2,4,6-trinitrophenyl)hydrazine [ACD/IUPAC Name]
1,2-Bis(2,4,6-trinitrophényl)hydrazine [French] [ACD/IUPAC Name]
2,2',4,4',6,6'-Hexanitrohydrazobenzene
272-071-8 [EINECS]
68683-32-9 [RN]
Hydrazine, 1,2-bis(2,4,6-trinitrophenyl)- [ACD/Index Name]
1,2-bis(2,4,6-trinitrophenyl) hydrazine
1,2-bis-(2,4,6-Trinitrophenyl)hydrazine
2,2',4,4',6, 6'-Hexanitrohydrazobenzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC133405 [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 533.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 276.6±30.1 °C
Index of Refraction: 1.829
Molar Refractivity: 99.7±0.3 cm3
#H bond acceptors: 20
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 398.63
ACD/KOC (pH 5.5): 2529.82
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 398.63
ACD/KOC (pH 7.4): 2529.82
Polar Surface Area: 299 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 120.8±3.0 dyne/cm
Molar Volume: 227.3±3.0 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) =  0.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  807.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.63E-024  (Modified Grain method)
    Subcooled liquid VP: 2.89E-020 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):  227.4
       log Kow used: 0.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.67404 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.90E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.483E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.92  (KowWin est)
  Log Kaw used:  -25.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9944
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3452  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6490  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -1.9295
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0537
 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):  3.85E-018 Pa (2.89E-020 mm Hg)
  Log Koa (Koawin est  ): 26.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.79E+011 
       Octanol/air (Koa) model:  8.47E+013 
   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 =   0.0073 E-12 cm3/molecule-sec
      Half-Life =  1456.142 Days (12-hr day; 1.5E6 OH/cm3)
   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    :  2.991E+006
      Log Koc:  6.476 

 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: 0.92 (estimated)

 Volatilization from Water:
    Henry LC:  5.9E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.117E+024  hours   (8.822E+022 days)
    Half-Life from Model Lake :  2.31E+025  hours   (9.624E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       4.73e-007       3.49e+004    1000       
   Water     48.2            4.32e+003    1000       
   Soil      51.7            8.64e+003    1000       
   Sediment  0.103           3.89e+004    0          
     Persistence Time: 1.67e+003 hr

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