Found 108 results

Search term: MF = 'C_{16}H_{11}ClN_{6}O_{2}'
ChemSpider 2D Image | 1-{[3-(3-Chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-phenyl-1,4-dihydro-5H-tetrazol-5-one | C16H11ClN6O2

1-{[3-(3-Chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-phenyl-1,4-dihydro-5H-tetrazol-5-one

  • Molecular FormulaC16H11ClN6O2
  • Average mass354.750 Da
  • Monoisotopic mass354.063202 Da
  • ChemSpider ID11064900

More details:

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

1-{[3-(3-Chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-phenyl-1,4-dihydro-5H-tetrazol-5-one [ACD/IUPAC Name]
1-{[3-(3-Chlorophényl)-1,2,4-oxadiazol-5-yl]méthyl}-4-phényl-1,4-dihydro-5H-tétrazol-5-one [French] [ACD/IUPAC Name]
1-{[3-(3-Chlorphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-phenyl-1,4-dihydro-5H-tetrazol-5-on [German] [ACD/IUPAC Name]
5H-Tetrazol-5-one, 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-dihydro-4-phenyl- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 505.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 259.7±32.9 °C
Index of Refraction: 1.745
Molar Refractivity: 93.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 129.84
ACD/KOC (pH 5.5): 1133.39
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 129.84
ACD/KOC (pH 7.4): 1133.39
Polar Surface Area: 87 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 65.8±7.0 dyne/cm
Molar Volume: 229.6±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.72E-011  (Modified Grain method)
    Subcooled liquid VP: 9.61E-009 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):  0.7028
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9755 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.128E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -11.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5243
   Biowin2 (Non-Linear Model)     :   0.0958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2306  (months      )
   Biowin4 (Primary Survey Model) :   3.1755  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3188
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2142
 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):  1.28E-006 Pa (9.61E-009 mm Hg)
  Log Koa (Koawin est  ): 15.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.34 
       Octanol/air (Koa) model:  1.63E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.6288 E-12 cm3/molecule-sec
      Half-Life =     0.453 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.432 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1977
      Log Koc:  3.296 

 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 = 2.831 (BCF = 678)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.712E+009  hours   (3.213E+008 days)
    Half-Life from Model Lake : 8.413E+010  hours   (3.505E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       8.4e-005        10.9         1000       
   Water     7.47            1.44e+003    1000       
   Soil      83.5            2.88e+003    1000       
   Sediment  9.08            1.3e+004     0          
     Persistence Time: 3.14e+003 hr

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