ChemSpider 2D Image | 5-[1-(4-Chlorophenyl)-1H-pyrazol-4-yl]-1-(4-methylphenyl)-1H-tetrazole | C17H13ClN6

5-[1-(4-Chlorophenyl)-1H-pyrazol-4-yl]-1-(4-methylphenyl)-1H-tetrazole

  • Molecular FormulaC17H13ClN6
  • Average mass336.778 Da
  • Monoisotopic mass336.089020 Da
  • ChemSpider ID3315570

More details:

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

1H-Tetrazole, 5-[1-(4-chlorophenyl)-1H-pyrazol-4-yl]-1-(4-methylphenyl)- [ACD/Index Name]
5-[1-(4-Chlorophenyl)-1H-pyrazol-4-yl]-1-(4-methylphenyl)-1H-tetrazole [ACD/IUPAC Name]
5-[1-(4-Chlorophényl)-1H-pyrazol-4-yl]-1-(4-méthylphényl)-1H-tétrazole [French] [ACD/IUPAC Name]
5-[1-(4-Chlorphenyl)-1H-pyrazol-4-yl]-1-(4-methylphenyl)-1H-tetrazol [German] [ACD/IUPAC Name]
401824-07-5 [RN]
5-[1-(4-chlorophenyl)-1H-pyrazol-4-yl]-1-(4-methylphenyl)-1H-tetraazole
5-[1-(4-chlorophenyl)pyrazol-4-yl]-1-(4-methylphenyl)-1,2,3,4-tetraazole
5-[1-(4-chlorophenyl)pyrazol-4-yl]-1-(4-methylphenyl)tetrazole
AC1N2T1V
AG-401/12655004
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 533.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.9±3.0 kJ/mol
    Flash Point: 276.4±32.9 °C
    Index of Refraction: 1.720
    Molar Refractivity: 95.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.96
    ACD/LogD (pH 5.5): 3.55
    ACD/BCF (pH 5.5): 294.44
    ACD/KOC (pH 5.5): 2036.64
    ACD/LogD (pH 7.4): 3.55
    ACD/BCF (pH 7.4): 294.45
    ACD/KOC (pH 7.4): 2036.67
    Polar Surface Area: 61 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 56.2±7.0 dyne/cm
    Molar Volume: 241.1±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-010  (Modified Grain method)
    Subcooled liquid VP: 2.66E-008 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):  21.74
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.738 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.442E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -13.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4595
   Biowin2 (Non-Linear Model)     :   0.0387
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1735  (months      )
   Biowin4 (Primary Survey Model) :   3.1280  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1600
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8923
 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):  3.55E-006 Pa (2.66E-008 mm Hg)
  Log Koa (Koawin est  ): 16.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.846 
       Octanol/air (Koa) model:  1.61E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.9918 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.888 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.61E+005
      Log Koc:  5.881 

 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 = 1.585 (BCF = 38.46)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.096E+012  hours   (1.29E+011 days)
    Half-Life from Model Lake : 3.378E+013  hours   (1.407E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       8.47e-008       3.78         1000       
   Water     10.9            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.253           1.3e+004     0          
     Persistence Time: 2.67e+003 hr

    Click to predict properties on the Chemicalize site


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