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ChemSpider 2D Image | 5-Methyl-5H-tetrazole | C2H4N4

5-Methyl-5H-tetrazole

  • Molecular FormulaC2H4N4
  • Average mass84.080 Da
  • Monoisotopic mass84.043594 Da
  • ChemSpider ID8305412

More details:

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

5H-Tetrazole, 5-methyl- [ACD/Index Name]
5-Methyl-5H-tetrazol [German] [ACD/IUPAC Name]
5-Methyl-5H-tetrazole [ACD/IUPAC Name]
5-Méthyl-5H-tétrazole [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 59.6±23.0 °C at 760 mmHg
Vapour Pressure: 212.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.0±3.0 kJ/mol
Flash Point: -19.5±23.4 °C
Index of Refraction: 1.724
Molar Refractivity: 21.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.28
ACD/LogD (pH 5.5): 0.40
ACD/BCF (pH 5.5): 1.18
ACD/KOC (pH 5.5): 39.19
ACD/LogD (pH 7.4): 0.40
ACD/BCF (pH 7.4): 1.18
ACD/KOC (pH 7.4): 39.19
Polar Surface Area: 49 Å2
Polarizability: 8.4±0.5 10-24cm3
Surface Tension: 58.8±7.0 dyne/cm
Molar Volume: 53.6±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) =  3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  146.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.68  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  150.5
       log Kow used: 3.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6221.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.440E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.43  (KowWin est)
  Log Kaw used:  -1.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7075
   Biowin2 (Non-Linear Model)     :   0.8599
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0134  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7264  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4749
   Biowin6 (MITI Non-Linear Model):   0.4971
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7960
 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):  572 Pa (4.29 mm Hg)
  Log Koa (Koawin est  ): 4.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.24E-009 
       Octanol/air (Koa) model:  8.51E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.89E-007 
       Mackay model           :  4.2E-007 
       Octanol/air (Koa) model:  6.81E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4089 E-12 cm3/molecule-sec
      Half-Life =     7.592 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    91.102 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.05E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.279
      Log Koc:  0.107 

 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 = 1.943 (BCF = 87.64)
       log Kow used: 3.43 (estimated)

 Volatilization from Water:
    Henry LC:  0.0019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.218  hours
    Half-Life from Model Lake :      90.18  hours   (3.757 days)

 Removal In Wastewater Treatment:
    Total removal:              48.44  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     9.08  percent
    Total to Air:               39.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.7            182          1000       
   Water     17.6            360          1000       
   Soil      71              720          1000       
   Sediment  0.679           3.24e+003    0          
     Persistence Time: 373 hr

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