ChemSpider 2D Image | 5-(4-Methyl-benzylsulfanyl)-1-phenyl-1H-tetrazole | C15H14N4S

5-(4-Methyl-benzylsulfanyl)-1-phenyl-1H-tetrazole

  • Molecular FormulaC15H14N4S
  • Average mass282.363 Da
  • Monoisotopic mass282.093903 Da
  • ChemSpider ID586780

More details:

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

1H-Tetrazole, 5-[[(4-methylphenyl)methyl]thio]-1-phenyl- [ACD/Index Name]
5-(4-Methyl-benzylsulfanyl)-1-phenyl-1H-tetrazole
5-[(4-Methylbenzyl)sulfanyl]-1-phenyl-1H-tetrazol [German] [ACD/IUPAC Name]
5-[(4-Methylbenzyl)sulfanyl]-1-phenyl-1H-tetrazole [ACD/IUPAC Name]
5-[(4-Méthylbenzyl)sulfanyl]-1-phényl-1H-tétrazole [French] [ACD/IUPAC Name]
329921-25-7 [RN]
5-[(4-methylbenzyl)thio]-1-phenyl-1H-tetrazole
5-[(4-methylphenyl)methylsulfanyl]-1-phenyltetrazole
5-[(4-methylphenyl)methylthio]-1-phenyl-1,2,3,4-tetraazole
5-{[(4-methylphenyl)methyl]sulfanyl}-1-phenyl-1H-1,2,3,4-tetrazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS343429 [DBID]
AIDS-343429 [DBID]
BAS 00537235 [DBID]
BIM-0013626.P001 [DBID]
CBMicro_013551 [DBID]
ZINC00036101 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 471.4±48.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.4±3.0 kJ/mol
    Flash Point: 238.9±29.6 °C
    Index of Refraction: 1.669
    Molar Refractivity: 84.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.67
    ACD/LogD (pH 5.5): 3.61
    ACD/BCF (pH 5.5): 324.42
    ACD/KOC (pH 5.5): 2183.03
    ACD/LogD (pH 7.4): 3.61
    ACD/BCF (pH 7.4): 324.43
    ACD/KOC (pH 7.4): 2183.04
    Polar Surface Area: 69 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 50.2±7.0 dyne/cm
    Molar Volume: 227.1±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.18E-008  (Modified Grain method)
    Subcooled liquid VP: 2E-006 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):  13.62
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.939 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.77E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.413E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -9.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7959
   Biowin2 (Non-Linear Model)     :   0.7982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5223  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3767  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0682
   Biowin6 (MITI Non-Linear Model):   0.0126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1837
 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):  0.000267 Pa (2E-006 mm Hg)
  Log Koa (Koawin est  ): 13.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0113 
       Octanol/air (Koa) model:  3.95 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.289 
       Mackay model           :  0.474 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.6548 E-12 cm3/molecule-sec
      Half-Life =     0.606 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.270 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.381 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.053E+005
      Log Koc:  5.848 

 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 = 2.056 (BCF = 113.8)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  5.77E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.705E+008  hours   (7.105E+006 days)
    Half-Life from Model Lake :  1.86E+009  hours   (7.75E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              14.98  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.78  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-005       14.5         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.01            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

    Click to predict properties on the Chemicalize site


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