ChemSpider 2D Image | 3-Phenyl-5-(2-pyrrolidinyl)-1,2,4-oxadiazole | C12H13N3O

3-Phenyl-5-(2-pyrrolidinyl)-1,2,4-oxadiazole

  • Molecular FormulaC12H13N3O
  • Average mass215.251 Da
  • Monoisotopic mass215.105865 Da
  • ChemSpider ID2717771

More details:

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

1,2,4-Oxadiazole, 3-phenyl-5-(2-pyrrolidinyl)- [ACD/Index Name]
3-Phenyl-5-(2-pyrrolidinyl)-1,2,4-oxadiazol [German] [ACD/IUPAC Name]
3-Phenyl-5-(2-pyrrolidinyl)-1,2,4-oxadiazole [ACD/IUPAC Name]
3-Phényl-5-(2-pyrrolidinyl)-1,2,4-oxadiazole [French] [ACD/IUPAC Name]
3-Phenyl-5-(pyrrolidin-2-yl)-1,2,4-oxadiazole
853104-20-8 [RN]
[853104-20-8] [RN]
1,2,4-Oxadiazole,3-phenyl-5-(2-pyrrolidinyl)-
186809-64-3 [RN]
3-Phenyl-5-(1H-pyrrol-2-yl)-1,2,4-oxadiazole [ACD/IUPAC Name]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 378.7±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.7±3.0 kJ/mol
    Flash Point: 182.8±30.7 °C
    Index of Refraction: 1.560
    Molar Refractivity: 59.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.00
    ACD/LogD (pH 5.5): -0.04
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.76
    ACD/LogD (pH 7.4): 1.44
    ACD/BCF (pH 7.4): 6.53
    ACD/KOC (pH 7.4): 115.59
    Polar Surface Area: 51 Å2
    Polarizability: 23.5±0.5 10-24cm3
    Surface Tension: 47.6±3.0 dyne/cm
    Molar Volume: 183.5±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.04E-006  (Modified Grain method)
    Subcooled liquid VP: 9.36E-005 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):  2.068e+004
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20770 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.642E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -7.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.316
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9270
   Biowin2 (Non-Linear Model)     :   0.9459
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7699  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5853  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1956
   Biowin6 (MITI Non-Linear Model):   0.0831
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4275
 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):  0.0125 Pa (9.36E-005 mm Hg)
  Log Koa (Koawin est  ): 9.316
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00024 
       Octanol/air (Koa) model:  0.000508 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00861 
       Mackay model           :  0.0189 
       Octanol/air (Koa) model:  0.0391 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.2365 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.377 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0137 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4246
      Log Koc:  3.628 

 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 = 0.431 (BCF = 2.697)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.461E+006  hours   (1.026E+005 days)
    Half-Life from Model Lake : 2.685E+007  hours   (1.119E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.00725         2.75         1000       
   Water     29.7            360          1000       
   Soil      70.2            720          1000       
   Sediment  0.0695          3.24e+003    0          
     Persistence Time: 639 hr

    Click to predict properties on the Chemicalize site


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