ChemSpider 2D Image | 1-Phenyl-1,2-dihydro-5H-tetrazol-5-one | C7H6N4O

1-Phenyl-1,2-dihydro-5H-tetrazol-5-one

  • Molecular FormulaC7H6N4O
  • Average mass162.149 Da
  • Monoisotopic mass162.054153 Da
  • ChemSpider ID126019

More details:

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

1-Phenyl-1,2-dihydro-5H-tetrazol-5-on [German] [ACD/IUPAC Name]
1-Phenyl-1,2-dihydro-5H-tetrazol-5-one [ACD/IUPAC Name]
1-Phényl-1,2-dihydro-5H-tétrazol-5-one [French] [ACD/IUPAC Name]
5H-Tetrazol-5-one, 1,2-dihydro-1-phenyl- [ACD/Index Name]
[5097-82-5] [RN]
1H-Tetrazol-5(4H)-one, 4-phenyl-
1H-Tetrazol-5-ol, 1-phenyl-
1-phenyl-1,2,3,4-tetraazolin-5-one
1-Phenyl-1,4-dihydro-5H-tetraazol-5-one
1-Phenyl-1H-tetrazol-5(4H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00053406 [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: 231.2±23.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 46.8±3.0 kJ/mol
    Flash Point: 93.6±22.6 °C
    Index of Refraction: 1.722
    Molar Refractivity: 43.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.05
    ACD/LogD (pH 5.5): 0.52
    ACD/BCF (pH 5.5): 1.47
    ACD/KOC (pH 5.5): 45.74
    ACD/LogD (pH 7.4): 0.52
    ACD/BCF (pH 7.4): 1.47
    ACD/KOC (pH 7.4): 45.74
    Polar Surface Area: 57 Å2
    Polarizability: 17.3±0.5 10-24cm3
    Surface Tension: 65.6±7.0 dyne/cm
    Molar Volume: 110.4±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) =  -1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.7E-006  (Modified Grain method)
    Subcooled liquid VP: 7.97E-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):  1.225e+005
       log Kow used: -1.84 (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:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.167E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.84  (KowWin est)
  Log Kaw used:  -6.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.037
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7984
   Biowin2 (Non-Linear Model)     :   0.9245
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8628  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6187  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1021
   Biowin6 (MITI Non-Linear Model):   0.0000
 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):  0.0106 Pa (7.97E-005 mm Hg)
  Log Koa (Koawin est  ): 5.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000282 
       Octanol/air (Koa) model:  2.67E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0101 
       Mackay model           :  0.0221 
       Octanol/air (Koa) model:  2.14E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.4165 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.702 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0161 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  87.84
      Log Koc:  1.944 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.294E+005  hours   (9558 days)
    Half-Life from Model Lake : 2.503E+006  hours   (1.043E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0662          3.4          1000       
   Water     40.2            360          1000       
   Soil      59.6            720          1000       
   Sediment  0.0736          3.24e+003    0          
     Persistence Time: 528 hr

    Click to predict properties on the Chemicalize site


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