ChemSpider 2D Image | (5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 1,3-diphenyl-1H-pyrazole-4-carboxylate | C25H18N4O3

(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 1,3-diphenyl-1H-pyrazole-4-carboxylate

  • Molecular FormulaC25H18N4O3
  • Average mass422.435 Da
  • Monoisotopic mass422.137878 Da
  • ChemSpider ID1580403

More details:

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

(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 1,3-diphenyl-1H-pyrazole-4-carboxylate [ACD/IUPAC Name]
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl-1,3-diphenyl-1H-pyrazol-4-carboxylat [German] [ACD/IUPAC Name]
1,3-Diphényl-1H-pyrazole-4-carboxylate de (5-phényl-1,3,4-oxadiazol-2-yl)méthyle [French] [ACD/IUPAC Name]
1H-Pyrazole-4-carboxylic acid, 1,3-diphenyl-, (5-phenyl-1,3,4-oxadiazol-2-yl)methyl ester [ACD/Index Name]

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

MLS000055828 [DBID]
SMR000066677 [DBID]
ZINC02645218 [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: 656.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.7±3.0 kJ/mol
Flash Point: 350.9±34.3 °C
Index of Refraction: 1.667
Molar Refractivity: 121.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1880.35
ACD/KOC (pH 5.5): 7678.88
ACD/LogD (pH 7.4): 4.61
ACD/BCF (pH 7.4): 1880.35
ACD/KOC (pH 7.4): 7678.88
Polar Surface Area: 83 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 53.0±7.0 dyne/cm
Molar Volume: 327.3±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-014  (Modified Grain method)
    Subcooled liquid VP: 2.09E-011 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):  1.181
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22794 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.047E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -15.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.878
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1049
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4719  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4819  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1251
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1283
 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):  2.79E-009 Pa (2.09E-011 mm Hg)
  Log Koa (Koawin est  ): 18.878
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+003 
       Octanol/air (Koa) model:  1.85E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.4689 E-12 cm3/molecule-sec
      Half-Life =     0.498 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.978 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.926E+005
      Log Koc:  5.773 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.264E-001  L/mol-sec
  Kb Half-Life at pH 8:      63.443  days   
  Kb Half-Life at pH 7:       1.737  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.252 (BCF = 178.6)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.495E+013  hours   (2.29E+012 days)
    Half-Life from Model Lake : 5.994E+014  hours   (2.498E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       1.27e-005       12           1000       
   Water     11.2            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.77            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

Click to predict properties on the Chemicalize site


Advertisement