ChemSpider 2D Image | N-Methyltetrazole | C2H4N4

N-Methyltetrazole

  • Molecular FormulaC2H4N4
  • Average mass84.080 Da
  • Monoisotopic mass84.043594 Da
  • ChemSpider ID123574

More details:






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

1H-Tetrazole, 1-methyl- [ACD/Index Name]
1-Methyl-1H-tetrazol [German] [ACD/IUPAC Name]
1-Methyl-1H-tetrazole [ACD/IUPAC Name]
1-Méthyl-1H-tétrazole [French] [ACD/IUPAC Name]
N-Methyltetrazole
"1-METHYL-1,2,3,4-TETRAZOLE"
(3-(benzyloxy)phenyl)boronic acid
[16681-77-9]
16681-77-9 [RN]
1H-Tetrazole,1-methyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZERO/005912 [DBID]
ZINC06072451 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 171.3±23.0 °C at 760 mmHg
Vapour Pressure: 1.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.8±3.0 kJ/mol
Flash Point: 57.4±22.6 °C
Index of Refraction: 1.665
Molar Refractivity: 22.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.59
ACD/LogD (pH 5.5): -0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.79
ACD/LogD (pH 7.4): -0.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.79
Polar Surface Area: 44 Å2
Polarizability: 8.8±0.5 10-24cm3
Surface Tension: 55.3±7.0 dyne/cm
Molar Volume: 59.6±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) =  -1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  139.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.51  (Mean VP of Antoine & Grain methods)

 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 :   1.30E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.498E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.03  (KowWin est)
  Log Kaw used:  -3.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.245
      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)    :   0.4706
   Biowin6 (MITI Non-Linear Model):   0.5592
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6611
 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):  799 Pa (5.99 mm Hg)
  Log Koa (Koawin est  ): 2.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.76E-009 
       Octanol/air (Koa) model:  4.32E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.36E-007 
       Mackay model           :  3.01E-007 
       Octanol/air (Koa) model:  3.45E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2360 E-12 cm3/molecule-sec
      Half-Life =    45.322 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.18E-007 (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:  1.3E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      42.23  hours   (1.76 days)
    Half-Life from Model Lake :      537.6  hours   (22.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.56  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                0.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.1            1.09e+003    1000       
   Water     44.7            360          1000       
   Soil      45.1            720          1000       
   Sediment  0.0819          3.24e+003    0          
     Persistence Time: 354 hr




                    

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