ChemSpider 2D Image | 5-Phenyltetrazole | C7H6N4

5-Phenyltetrazole

  • Molecular FormulaC7H6N4
  • Average mass146.149 Da
  • Monoisotopic mass146.059250 Da
  • ChemSpider ID78860

More details:

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

(1H-tetrazol-5-yl)benzene
18039-42-4 [RN]
241-950-8 [EINECS]
2H-Tetrazole, 5-phenyl- [ACD/Index Name]
5-Phenyl-1H-tetrazol [German] [ACD/IUPAC Name]
5-Phenyl-1H-tetrazole [ACD/IUPAC Name]
5-Phényl-1H-tétrazole [French] [ACD/IUPAC Name]
5-phenyl-2H-tetraazole
5-Phenyltetrazole
MFCD01451271 [MDL number]
More...

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

L66K25GN4V [DBID]
MFCD00022388 [DBID]
347744_ALDRICH [DBID]
AIDS084282 [DBID]
AIDS-084282 [DBID]
CCRIS 4693 [DBID]
Enamine_005030 [DBID]
MA 1623 [DBID]
NSC 11138 [DBID]
NSC11138 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      22-36/37/38 Alfa Aesar B25664
      26-36/37 Alfa Aesar B25664
      H302-H315-H319-H335 Alfa Aesar B25664
      P280h-P305+P351+P338 Alfa Aesar B25664
      Warning Alfa Aesar B25664
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B25664

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

Density: 1.3±0.1 g/cm3
Boiling Point: 330.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.3±3.0 kJ/mol
Flash Point: 161.3±16.1 °C
Index of Refraction: 1.619
Molar Refractivity: 39.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 0.46
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.77
ACD/LogD (pH 7.4): -0.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.79
Polar Surface Area: 54 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 67.2±3.0 dyne/cm
Molar Volume: 112.7±3.0 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) =  1.65
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000289 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):  3074
       log Kow used: 1.65 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57648 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.69E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.008E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (exp database)
  Log Kaw used:  -5.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.367
      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)    :   0.3184
   Biowin6 (MITI Non-Linear Model):   0.2511
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5771
 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):  0.0385 Pa (0.000289 mm Hg)
  Log Koa (Koawin est  ): 7.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.79E-005 
       Octanol/air (Koa) model:  5.71E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0028 
       Mackay model           :  0.00619 
       Octanol/air (Koa) model:  0.000457 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5611 E-12 cm3/molecule-sec
      Half-Life =     3.004 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.043 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0045 (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 = 0.570 (BCF = 3.72)
       log Kow used: 1.65 (expkow database)

 Volatilization from Water:
    Henry LC:  4.69E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.509E+004  hours   (628.9 days)
    Half-Life from Model Lake : 1.648E+005  hours   (6865 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.78            72.1         1000       
   Water     28.7            360          1000       
   Soil      70.5            720          1000       
   Sediment  0.0746          3.24e+003    0          
     Persistence Time: 599 hr

Click to predict properties on the Chemicalize site


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