ChemSpider 2D Image | 3-[5-(2-Cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methylpropanamide | C21H33N5O2

3-[5-(2-Cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methylpropanamide

  • Molecular FormulaC21H33N5O2
  • Average mass387.519 Da
  • Monoisotopic mass387.263428 Da
  • ChemSpider ID17321066

More details:

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

1,3,4-Oxadiazole-2-propanamide, 5-(2-cyclohexylethyl)-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methyl- [ACD/Index Name]
3-[5-(2-Cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methylpropanamid [German] [ACD/IUPAC Name]
3-[5-(2-Cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methylpropanamide [ACD/IUPAC Name]
3-[5-(2-Cyclohexyléthyl)-1,3,4-oxadiazol-2-yl]-N-[2-(3,5-diméthyl-1H-pyrazol-1-yl)éthyl]-N-méthylpropanamide [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 567.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.2±3.0 kJ/mol
Flash Point: 297.0±32.9 °C
Index of Refraction: 1.602
Molar Refractivity: 110.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 342.70
ACD/KOC (pH 5.5): 2268.27
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 343.78
ACD/KOC (pH 7.4): 2275.47
Polar Surface Area: 77 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 44.4±7.0 dyne/cm
Molar Volume: 321.8±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.17E-011  (Modified Grain method)
    Subcooled liquid VP: 4.63E-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):  2.03
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.712 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.963E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -12.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.924
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9919
   Biowin2 (Non-Linear Model)     :   0.9245
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9892  (months      )
   Biowin4 (Primary Survey Model) :   3.2199  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0252
   Biowin6 (MITI Non-Linear Model):   0.0110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3506
 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):  6.17E-007 Pa (4.63E-009 mm Hg)
  Log Koa (Koawin est  ): 15.924
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.86 
       Octanol/air (Koa) model:  2.06E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.4300 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.536 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.55E+004
      Log Koc:  4.816 

 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 = 2.235 (BCF = 171.9)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.131E+010  hours   (2.554E+009 days)
    Half-Life from Model Lake : 6.688E+011  hours   (2.787E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       2.55e-005       1.07         1000       
   Water     8.74            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.64            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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