ChemSpider 2D Image | 5-(Methylsulfonyl)-1-phenyl-1H-tetrazole | C8H8N4O2S

5-(Methylsulfonyl)-1-phenyl-1H-tetrazole

  • Molecular FormulaC8H8N4O2S
  • Average mass224.240 Da
  • Monoisotopic mass224.036789 Da
  • ChemSpider ID251310

More details:

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

1H-Tetrazole, 5-(methylsulfonyl)-1-phenyl- [ACD/Index Name]
5-(Methylsulfonyl)-1-phenyl-1H-tetrazol [German] [ACD/IUPAC Name]
5-(Methylsulfonyl)-1-phenyl-1H-tetrazole [ACD/IUPAC Name]
5-(Méthylsulfonyl)-1-phényl-1H-tétrazole [French] [ACD/IUPAC Name]
1H-TETRAZOLE,5-(METHYLSULFONYL)-1-PHENYL-
3206-44-8 [RN]
32316-89-5 [RN]
5-(methylsulfonyl)-1-phenyl-1,2,3,4-tetraazole
5-methanesulfonyl-1-phenyl-1H-1,2,3,4-tetrazole
5-methylsulfonyl-1-phenyltetrazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3104/0131440 [DBID]
NSC141872 [DBID]
ZINC00105992 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 430.5±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.6±3.0 kJ/mol
    Flash Point: 214.2±24.0 °C
    Index of Refraction: 1.692
    Molar Refractivity: 57.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.80
    ACD/LogD (pH 5.5): 1.15
    ACD/BCF (pH 5.5): 4.38
    ACD/KOC (pH 5.5): 100.24
    ACD/LogD (pH 7.4): 1.15
    ACD/BCF (pH 7.4): 4.38
    ACD/KOC (pH 7.4): 100.24
    Polar Surface Area: 86 Å2
    Polarizability: 22.6±0.5 10-24cm3
    Surface Tension: 64.0±7.0 dyne/cm
    Molar Volume: 148.7±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) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-006  (Modified Grain method)
    Subcooled liquid VP: 2.75E-005 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):  2786
       log Kow used: 1.25 (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 :   5.14E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.334E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -10.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.927
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7689
   Biowin2 (Non-Linear Model)     :   0.8353
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7256  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5291  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0865
   Biowin6 (MITI Non-Linear Model):   0.0346
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4975
 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):  0.00367 Pa (2.75E-005 mm Hg)
  Log Koa (Koawin est  ): 11.927
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000818 
       Octanol/air (Koa) model:  0.207 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0287 
       Mackay model           :  0.0614 
       Octanol/air (Koa) model:  0.943 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.4695 E-12 cm3/molecule-sec
      Half-Life =     2.393 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.717 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0451 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2500
      Log Koc:  3.398 

 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 = 0.264 (BCF = 1.837)
       log Kow used: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  5.14E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.706E+009  hours   (7.107E+007 days)
    Half-Life from Model Lake : 1.861E+010  hours   (7.753E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.55e-006       57.4         1000       
   Water     37.3            900          1000       
   Soil      62.6            1.8e+003     1000       
   Sediment  0.0843          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

    Click to predict properties on the Chemicalize site


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