ChemSpider 2D Image | (5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(1H-tetrazol-1-yl)benzoate | C17H12N6O3

(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(1H-tetrazol-1-yl)benzoate

  • Molecular FormulaC17H12N6O3
  • Average mass348.316 Da
  • Monoisotopic mass348.097076 Da
  • ChemSpider ID1976734

More details:

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

(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 4-(1H-tetrazol-1-yl)benzoate [ACD/IUPAC Name]
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl-4-(1H-tetrazol-1-yl)benzoat [German] [ACD/IUPAC Name]
4-(1H-Tétrazol-1-yl)benzoate de (5-phényl-1,3,4-oxadiazol-2-yl)méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(1H-tetrazol-1-yl)-, (5-phenyl-1,3,4-oxadiazol-2-yl)methyl ester [ACD/Index Name]

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

ZINC03552054 [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: 609.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.5±3.0 kJ/mol
Flash Point: 322.3±34.3 °C
Index of Refraction: 1.720
Molar Refractivity: 93.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 9.18
ACD/KOC (pH 5.5): 170.13
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 9.18
ACD/KOC (pH 7.4): 170.13
Polar Surface Area: 109 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 63.5±7.0 dyne/cm
Molar Volume: 236.8±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) =  0.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-011  (Modified Grain method)
    Subcooled liquid VP: 3.85E-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):  2726
       log Kow used: 0.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2643.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.72E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.254E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.43  (KowWin est)
  Log Kaw used:  -14.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.145
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8840
   Biowin2 (Non-Linear Model)     :   0.9809
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5916  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5790  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0461
   Biowin6 (MITI Non-Linear Model):   0.0179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2645
 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):  5.13E-007 Pa (3.85E-009 mm Hg)
  Log Koa (Koawin est  ): 15.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.84 
       Octanol/air (Koa) model:  343 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.0768 E-12 cm3/molecule-sec
      Half-Life =     1.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.737 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.418E+005
      Log Koc:  5.152 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.205E-001  L/mol-sec
  Kb Half-Life at pH 8:      66.586  days   
  Kb Half-Life at pH 7:       1.823  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.43 (estimated)

 Volatilization from Water:
    Henry LC:  4.72E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.315E+013  hours   (9.646E+011 days)
    Half-Life from Model Lake : 2.526E+014  hours   (1.052E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.25e-007       25.5         1000       
   Water     44.7            900          1000       
   Soil      55.2            1.8e+003     1000       
   Sediment  0.088           8.1e+003     0          
     Persistence Time: 996 hr

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