ChemSpider 2D Image | 5-[5-(4-Methylphenyl)-1,2-oxazol-4-yl]-1-phenyl-1H-tetrazole | C17H13N5O

5-[5-(4-Methylphenyl)-1,2-oxazol-4-yl]-1-phenyl-1H-tetrazole

  • Molecular FormulaC17H13N5O
  • Average mass303.318 Da
  • Monoisotopic mass303.112000 Da
  • ChemSpider ID2096710

More details:

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

5-[5-(4-Methylphenyl)-1,2-oxazol-4-yl]-1-phenyl-1H-tetrazol [German] [ACD/IUPAC Name]
5-[5-(4-Methylphenyl)-1,2-oxazol-4-yl]-1-phenyl-1H-tetrazole [ACD/IUPAC Name]
5-[5-(4-Méthylphényl)-1,2-oxazol-4-yl]-1-phényl-1H-tétrazole [French] [ACD/IUPAC Name]
5-[5-(4-methylphenyl)isoxazol-4-yl]-1-phenyl-1H-1,2,3,4-tetraazole
Isoxazole, 5-(4-methylphenyl)-4-(1-phenyl-1H-tetrazol-5-yl)- [ACD/Index Name]
299463-51-7 [RN]
5-(4-methylphenyl)-4-(1-phenyl(1,2,3,4-tetraazol-5-yl))isoxazole
5-(4-methylphenyl)-4-(1-phenyltetrazol-5-yl)-1,2-oxazole
5-[5-(4-methylphenyl)-4-isoxazolyl]-1-phenyl-1H-tetraazole
AC1MDXP5
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00164192 [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: 551.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.1±3.0 kJ/mol
    Flash Point: 287.1±32.9 °C
    Index of Refraction: 1.702
    Molar Refractivity: 88.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.97
    ACD/LogD (pH 5.5): 3.11
    ACD/BCF (pH 5.5): 136.35
    ACD/KOC (pH 5.5): 1173.82
    ACD/LogD (pH 7.4): 3.11
    ACD/BCF (pH 7.4): 136.35
    ACD/KOC (pH 7.4): 1173.83
    Polar Surface Area: 70 Å2
    Polarizability: 34.9±0.5 10-24cm3
    Surface Tension: 53.9±7.0 dyne/cm
    Molar Volume: 227.5±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-009  (Modified Grain method)
    Subcooled liquid VP: 9.8E-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):  89.65
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.677 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.832E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -11.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.687
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7859
   Biowin2 (Non-Linear Model)     :   0.7461
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4760  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3465  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0666
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2718
 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):  1.31E-005 Pa (9.8E-008 mm Hg)
  Log Koa (Koawin est  ): 13.687
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.23 
       Octanol/air (Koa) model:  11.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.892 
       Mackay model           :  0.948 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.1433 E-12 cm3/molecule-sec
      Half-Life =     0.559 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.705 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.92 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.425E+006
      Log Koc:  6.646 

 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 = 1.209 (BCF = 16.18)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.709E+009  hours   (2.795E+008 days)
    Half-Life from Model Lake : 7.318E+010  hours   (3.049E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       1.66e-005       13.4         1000       
   Water     16.2            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  0.128           8.1e+003     0          
     Persistence Time: 1.64e+003 hr

    Click to predict properties on the Chemicalize site


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