ChemSpider 2D Image | XF7600000 | C2H4N4S

XF7600000

  • Molecular FormulaC2H4N4S
  • Average mass116.145 Da
  • Monoisotopic mass116.015663 Da
  • ChemSpider ID2005963

More details:

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

13183-79-4 [RN]
1H-Tetrazole-5-thiol, 1-methyl- [ACD/Index Name]
1-Methyl-1,2-dihydro-5H-tetrazol-5-thion [German] [ACD/IUPAC Name]
1-Methyl-1,2-dihydro-5H-tetrazole-5-thione [ACD/IUPAC Name]
1-Méthyl-1,2-dihydro-5H-tétrazole-5-thione [French] [ACD/IUPAC Name]
1-Methyl-1,4-dihydro-5H-tetrazole-5-thione
1-methyl-1H-tetraazol-5-yl hydrosulfide|1-METHYL-1H-TETRAZOLE-5-THIOL
1-Methyl-5-mercaptoteterazole
236-132-2 [EINECS]
5H-tetrazole-5-thione, 1,2-dihydro-1-methyl-
More...

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

357871_ALDRICH [DBID]
NSC 520787 [DBID]
NSC520787 [DBID]
ZINC03843103 [DBID]
ZINC04533852 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar B20443
      36/37/38 Alfa Aesar B20443
      H315-H319-H335 Alfa Aesar B20443
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B20443
      Warning Alfa Aesar B20443
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar B20443
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B20443

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

Density: 1.7±0.1 g/cm3
Boiling Point: 237.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.4±3.0 kJ/mol
Flash Point: 97.2±22.6 °C
Index of Refraction: 1.807
Molar Refractivity: 29.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.12
ACD/LogD (pH 5.5): -2.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 82 Å2
Polarizability: 11.7±0.5 10-24cm3
Surface Tension: 61.1±7.0 dyne/cm
Molar Volume: 68.5±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.13E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000634 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):  1.111e+004
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38853 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.00E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.256E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -4.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.750
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6923
   Biowin2 (Non-Linear Model)     :   0.7957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9425  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6802  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0059
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7565
 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):  0.0845 Pa (0.000634 mm Hg)
  Log Koa (Koawin est  ): 5.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.55E-005 
       Octanol/air (Koa) model:  1.38E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00128 
       Mackay model           :  0.00283 
       Octanol/air (Koa) model:  1.1E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.2648 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.997 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00206 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.344
      Log Koc:  0.129 

 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 = 0.174 (BCF = 1.494)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  6E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1053  hours   (43.86 days)
    Half-Life from Model Lake : 1.157E+004  hours   (482.3 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.521           3.99         1000       
   Water     42.5            360          1000       
   Soil      56.9            720          1000       
   Sediment  0.088           3.24e+003    0          
     Persistence Time: 364 hr

Click to predict properties on the Chemicalize site


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