ChemSpider 2D Image | HBT | C2H4N10

HBT

  • Molecular FormulaC2H4N10
  • Average mass168.120 Da
  • Monoisotopic mass168.062042 Da
  • ChemSpider ID127666

More details:

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

2H-Tetrazole, 5,5'-(1,2-hydrazinediyl)bis- [ACD/Index Name]
5,5'-(1,2-Hydrazindiyl)bis(2H-tetrazol) [German] [ACD/IUPAC Name]
5,5'-(1,2-Hydrazinediyl)bis(2H-tetrazole) [ACD/IUPAC Name]
5,5'-(1,2-Hydrazinediyl)bis(2H-tétrazole) [French] [ACD/IUPAC Name]
74999-19-2 [RN]
HBT
1,2-Bis(5-tetrazolyl)-hydrazine
5,5'-Hydrazotetrazole
HBT (EXPLOSIVE)

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

Density: 2.3±0.1 g/cm3
Boiling Point: 525.3±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.9±3.0 kJ/mol
Flash Point: 271.5±25.4 °C
Index of Refraction: 2.073
Molar Refractivity: 37.8±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -2.01
ACD/LogD (pH 5.5): -3.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 133 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 316.9±3.0 dyne/cm
Molar Volume: 72.2±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) =  -2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-006  (Modified Grain method)
    Subcooled liquid VP: 3.67E-005 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: -2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.65E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.960E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.97  (KowWin est)
  Log Kaw used:  -14.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.666
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6675
   Biowin2 (Non-Linear Model)     :   0.6505
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8276  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6052  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1610
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  0.00489 Pa (3.67E-005 mm Hg)
  Log Koa (Koawin est  ): 11.666
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000613 
       Octanol/air (Koa) model:  0.114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0217 
       Mackay model           :  0.0468 
       Octanol/air (Koa) model:  0.901 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.3755 E-12 cm3/molecule-sec
      Half-Life =     2.445 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.334 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0342 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1023
      Log Koc:  3.010 

 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: -2.97 (estimated)

 Volatilization from Water:
    Henry LC:  5.65E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.344E+013  hours   (5.598E+011 days)
    Half-Life from Model Lake : 1.466E+014  hours   (6.107E+012 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       1.37e-009       58.7         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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