ChemSpider 2D Image | 7-Phenyl-1-[5-(2-pyridinyl)-1,3,4-oxadiazol-2-yl]-1-heptanone | C20H21N3O2

7-Phenyl-1-[5-(2-pyridinyl)-1,3,4-oxadiazol-2-yl]-1-heptanone

  • Molecular FormulaC20H21N3O2
  • Average mass335.400 Da
  • Monoisotopic mass335.163391 Da
  • ChemSpider ID9659273

More details:






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

1-Heptanone, 7-phenyl-1-[5-(2-pyridinyl)-1,3,4-oxadiazol-2-yl]- [ACD/Index Name]
7-Phenyl-1-[5-(2-pyridinyl)-1,3,4-oxadiazol-2-yl]-1-heptanon [German] [ACD/IUPAC Name]
7-Phenyl-1-[5-(2-pyridinyl)-1,3,4-oxadiazol-2-yl]-1-heptanone [ACD/IUPAC Name]
7-Phényl-1-[5-(2-pyridinyl)-1,3,4-oxadiazol-2-yl]-1-heptanone [French] [ACD/IUPAC Name]
7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]heptan-1-one
7-phenyl-1-(5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl)heptan-1-one
7-Phenyl-1-(5-pyridin-2-yl-[1,3,4]oxadiazol-2-yl)-heptan-1-one
CHEMBL178398
JG1

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 525.1±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.9±3.0 kJ/mol
Flash Point: 271.4±30.7 °C
Index of Refraction: 1.565
Molar Refractivity: 95.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 529.66
ACD/KOC (pH 5.5): 3100.55
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 529.66
ACD/KOC (pH 7.4): 3100.55
Polar Surface Area: 69 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 292.0±3.0 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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.88E-010  (Modified Grain method)
    Subcooled liquid VP: 3.61E-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):  16.92
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.971 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.012E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -11.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6229
   Biowin2 (Non-Linear Model)     :   0.1871
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1685  (months      )
   Biowin4 (Primary Survey Model) :   3.2592  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0639
   Biowin6 (MITI Non-Linear Model):   0.0246
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4527
 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):  4.81E-006 Pa (3.61E-008 mm Hg)
  Log Koa (Koawin est  ): 14.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.623 
       Octanol/air (Koa) model:  43.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.2178 E-12 cm3/molecule-sec
      Half-Life =     0.529 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.348 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.224E+004
      Log Koc:  4.965 

 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 = 0.851 (BCF = 7.091)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.162E+009  hours   (2.568E+008 days)
    Half-Life from Model Lake : 6.723E+010  hours   (2.801E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       3.06e-005       12.7         1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.327           1.3e+004     0          
     Persistence Time: 2.72e+003 hr




                    

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