ChemSpider 2D Image | Tetrazole | CH2N4


  • Molecular FormulaCH2N4
  • Average mass70.053 Da
  • Monoisotopic mass70.027946 Da
  • ChemSpider ID60842

More details:

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

1H-Tetrazol [German] [ACD/IUPAC Name]
1H-Tetrazole [ACD/Index Name] [ACD/IUPAC Name]
1H-Tétrazole [French] [ACD/IUPAC Name]
288-94-8 [RN]
Tetrazole [Wiki]

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

554049_SIAL [DBID]
88185_FLUKA [DBID]
AIDS020352 [DBID]
AIDS-020352 [DBID]
CHEBI:33193 [DBID]
CHEBI:33194 [DBID]
MFCD00005247 [DBID]
NSC 36712 [DBID]
NSC286650 [DBID]
NSC36712 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 220.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.7±3.0 kJ/mol
Flash Point: 114.6±15.6 °C
Index of Refraction: 1.543
Molar Refractivity: 15.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.16
ACD/LogD (pH 5.5): -1.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.29
ACD/LogD (pH 7.4): -2.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 5.9±0.5 10-24cm3
Surface Tension: 98.3±3.0 dyne/cm
Molar Volume: 47.4±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) =  -1.58
    Log Kow (Exper. database match) =  -0.60
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  199.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0154  (Modified Grain method)
    MP  (exp database):  157 deg C
    Subcooled liquid VP: 0.345 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):  2.157e+004
       log Kow used: -0.60 (expkow database)
       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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.11E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.581E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.60  (exp database)
  Log Kaw used:  -4.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7142
   Biowin2 (Non-Linear Model)     :   0.8823
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0444  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7467  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5119
   Biowin6 (MITI Non-Linear Model):   0.6510
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7407
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  46 Pa (0.345 mm Hg)
  Log Koa (Koawin est  ): 4.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.52E-008 
       Octanol/air (Koa) model:  2.47E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.36E-006 
       Mackay model           :  5.22E-006 
       Octanol/air (Koa) model:  1.97E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1000 E-12 cm3/molecule-sec
      Half-Life =   106.960 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.79E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  89.71
      Log Koc:  1.953 

 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: -0.60 (expkow database)

 Volatilization from Water:
    Henry LC:  6.11E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      802.9  hours   (33.45 days)
    Half-Life from Model Lake :       8829  hours   (367.9 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.71            2.57e+003    1000       
   Water     42.8            360          1000       
   Soil      51.4            720          1000       
   Sediment  0.0784          3.24e+003    0          
     Persistence Time: 429 hr


Click to predict properties on the Chemicalize site

Feedback Form