ChemSpider 2D Image | 5-Methyl tetrazole | C2H4N4

5-Methyl tetrazole

  • Molecular FormulaC2H4N4
  • Average mass84.080 Da
  • Monoisotopic mass84.043594 Da
  • ChemSpider ID121749

More details:

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

1H-Tetrazole, 5-methyl- [ACD/Index Name]
4076-36-2 [RN]
51855-49-3 [RN]
5-Methyl tetrazole
5-Methyl-1H-tetrazol [German] [ACD/IUPAC Name]
5-Methyl-1H-tetrazole [ACD/IUPAC Name]
5-Méthyl-1H-tétrazole [French] [ACD/IUPAC Name]
5-methyl-2H-1,2,3,4-tetrazole
1H-Tetrazole,5-methyl-
218-746-2 [EINECS]
More...

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

MFCD00129971 [DBID]
535052_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC11136 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 233.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.0±3.0 kJ/mol
Flash Point: 116.7±15.6 °C
Index of Refraction: 1.533
Molar Refractivity: 19.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.91
ACD/LogD (pH 5.5): -1.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.23
ACD/LogD (pH 7.4): -2.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 7.8±0.5 10-24cm3
Surface Tension: 74.2±3.0 dyne/cm
Molar Volume: 63.7±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) =  -1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0787  (Modified Grain method)
    Subcooled liquid VP: 0.131 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):  4.809e+004
       log Kow used: -1.03 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.75E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.811E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.03  (KowWin est)
  Log Kaw used:  -4.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7622
   Biowin2 (Non-Linear Model)     :   0.9162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9385  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6579  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5035
   Biowin6 (MITI Non-Linear Model):   0.6000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4643
 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):  17.5 Pa (0.131 mm Hg)
  Log Koa (Koawin est  ): 3.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E-007 
       Octanol/air (Koa) model:  8.3E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.2E-006 
       Mackay model           :  1.37E-005 
       Octanol/air (Koa) model:  6.64E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3971 E-12 cm3/molecule-sec
      Half-Life =    26.938 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.97E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  145.3
      Log Koc:  2.162 

 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: -1.03 (estimated)

 Volatilization from Water:
    Henry LC:  6.75E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      796.3  hours   (33.18 days)
    Half-Life from Model Lake :       8764  hours   (365.2 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.68            647          1000       
   Water     43.2            360          1000       
   Soil      51              720          1000       
   Sediment  0.0791          3.24e+003    0          
     Persistence Time: 419 hr

Click to predict properties on the Chemicalize site


Advertisement