ChemSpider 2D Image | 3,5,6,7-Tetrahydrotetrazolo[1,5-b][1,2,4]triazine | C3H6N6

3,5,6,7-Tetrahydrotetrazolo[1,5-b][1,2,4]triazine

  • Molecular FormulaC3H6N6
  • Average mass126.120 Da
  • Monoisotopic mass126.065392 Da
  • ChemSpider ID4730937

More details:

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

3,5,6,7-Tetrahydrotetrazolo[1,5-b][1,2,4]triazin [German] [ACD/IUPAC Name]
3,5,6,7-Tetrahydrotetrazolo[1,5-b][1,2,4]triazine [ACD/IUPAC Name]
3,5,6,7-Tétrahydrotétrazolo[1,5-b][1,2,4]triazine [French] [ACD/IUPAC Name]
5,6,7,8-tetrahydrotetrazolo[1,5-b][1,2,4]triazine
Tetrazolo[1,5-b][1,2,4]triazine, 3,5,6,7-tetrahydro- [ACD/Index Name]
Tetrazolo[1,5-b][1,2,4]triazine, 5,6,7,8-tetrahydro-
[1,2,3,4]Tetrazolo[1,5-b][1,2,4]triazine, 5,6,7,8-tetrahydro-
5,6,7,8-Tetrahydrotetraazolo[1,5-b][1,2,4]triazine
5,6,7,8-tetrahydrotetrazolo[1,5-{b}][1,2,4]triazine
5,6,7,8-Tetrahydro-tetrazolo[1,5-b][1,2,4]triazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03163359 [DBID]

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

Density: 2.2±0.1 g/cm3
Boiling Point: 168.0±23.0 °C at 760 mmHg
Vapour Pressure: 1.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.4±3.0 kJ/mol
Flash Point: 55.4±22.6 °C
Index of Refraction: 2.083
Molar Refractivity: 30.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -2.20
ACD/LogD (pH 5.5): -1.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.12
ACD/LogD (pH 7.4): -1.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.22
Polar Surface Area: 64 Å2
Polarizability: 12.1±0.5 10-24cm3
Surface Tension: 124.7±7.0 dyne/cm
Molar Volume: 57.9±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) =  -0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.68E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000885 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):  4.28e+005
       log Kow used: -0.76 (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
       Triazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.365E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.76  (KowWin est)
  Log Kaw used:  -10.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.073
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6875
   Biowin2 (Non-Linear Model)     :   0.7717
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9205  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6658  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0034
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5961
 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):  0.118 Pa (0.000885 mm Hg)
  Log Koa (Koawin est  ): 10.073
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.54E-005 
       Octanol/air (Koa) model:  0.0029 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000917 
       Mackay model           :  0.00203 
       Octanol/air (Koa) model:  0.189 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.8328 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.931 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00147 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  52.75
      Log Koc:  1.722 

 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: -0.76 (estimated)

 Volatilization from Water:
    Henry LC:  3.59E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.832E+009  hours   (7.631E+007 days)
    Half-Life from Model Lake : 1.998E+010  hours   (8.325E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       8.46e-006       1.86         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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