ChemSpider 2D Image | phenyltetrazol | C7H6N4

phenyltetrazol

  • Molecular FormulaC7H6N4
  • Average mass146.149 Da
  • Monoisotopic mass146.059250 Da
  • ChemSpider ID122096

More details:






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

1H-Tetrazole, 1-phenyl- [ACD/Index Name]
1-phenyl-1H-1,2,3,4-tetrazole
1-Phenyl-1H-tetrazol [German] [ACD/IUPAC Name]
1-Phenyl-1H-tetrazole [ACD/IUPAC Name]
1-Phényl-1H-tétrazole [French] [ACD/IUPAC Name]
5378-52-9 [RN]
phenyltetrazol
phenyl-tetrazole
Phenyltetrazole
1-phenyl-1,2,3,4-tetraazole
More...

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

0LCC44M8Y9 [DBID]
BAS 01248208 [DBID]
UNII:0LCC44M8Y9 [DBID]
UNII-0LCC44M8Y9 [DBID]
ZINC00332210 [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: 288.7±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.8±3.0 kJ/mol
    Flash Point: 128.4±22.6 °C
    Index of Refraction: 1.682
    Molar Refractivity: 42.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.09
    ACD/LogD (pH 5.5): 0.94
    ACD/BCF (pH 5.5): 3.06
    ACD/KOC (pH 5.5): 77.41
    ACD/LogD (pH 7.4): 0.94
    ACD/BCF (pH 7.4): 3.06
    ACD/KOC (pH 7.4): 77.41
    Polar Surface Area: 44 Å2
    Polarizability: 17.0±0.5 10-24cm3
    Surface Tension: 55.5±7.0 dyne/cm
    Molar Volume: 113.0±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) =  0.18
        Log Kow (Exper. database match) =  1.09
           Exper. Ref:  Hansch,C et al. (1995)
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  272.49  (Adapted Stein & Brown method)
        Melting Pt (deg C):  86.27  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00215  (Modified Grain method)
        Subcooled liquid VP: 0.0083 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):  9246
           log Kow used: 1.09 (expkow database)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  92231 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.22E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.472E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.09  (exp database)
      Log Kaw used:  -7.042  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.132
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8061
       Biowin2 (Non-Linear Model)     :   0.9389
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8982  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6418  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3266
       Biowin6 (MITI Non-Linear Model):   0.2743
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4817
     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):  1.11 Pa (0.0083 mm Hg)
      Log Koa (Koawin est  ): 8.132
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.71E-006 
           Octanol/air (Koa) model:  3.33E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  9.79E-005 
           Mackay model           :  0.000217 
           Octanol/air (Koa) model:  0.00265 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   3.4873 E-12 cm3/molecule-sec
          Half-Life =     3.067 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    36.805 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000157 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3389
          Log Koc:  3.530 
    
     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 = 0.139 (BCF = 1.378)
           log Kow used: 1.09 (expkow database)
    
     Volatilization from Water:
        Henry LC:  2.22E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.188E+005  hours   (1.328E+004 days)
        Half-Life from Model Lake : 3.478E+006  hours   (1.449E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.90  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.80  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       0.0488          73.6         1000       
       Water     33.9            360          1000       
       Soil      66              720          1000       
       Sediment  0.0692          3.24e+003    0          
         Persistence Time: 611 hr
    
    
    
    
                        

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