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ChemSpider 2D Image | N-Isopropyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]cyclohexanecarboxamide | C19H25N3O2

N-Isopropyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]cyclohexanecarboxamide

  • Molecular FormulaC19H25N3O2
  • Average mass327.421 Da
  • Monoisotopic mass327.194672 Da
  • ChemSpider ID1048219

More details:

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

Cyclohexanecarboxamide, N-(1-methylethyl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]- [ACD/Index Name]
N-Isopropyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-Isopropyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]cyclohexanecarboxamide [ACD/IUPAC Name]
N-Isopropyl-N-[(3-phényl-1,2,4-oxadiazol-5-yl)méthyl]cyclohexanecarboxamide [French] [ACD/IUPAC Name]
717874-21-0 [RN]
Cyclohexanecarboxylic acid isopropyl-(3-phenyl-[1,2,4]oxadiazol-5-ylmethyl)-amide
N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(propan-2-yl)cyclohexanecarboxamide
N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylcyclohexanecarboxamide

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

ChemDiv3_009941 [DBID]
MLS000538999 [DBID]
SMR000144815 [DBID]
ZINC01057049 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 497.4±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.5±3.0 kJ/mol
    Flash Point: 254.6±26.8 °C
    Index of Refraction: 1.547
    Molar Refractivity: 92.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.39
    ACD/LogD (pH 5.5): 3.73
    ACD/BCF (pH 5.5): 405.75
    ACD/KOC (pH 5.5): 2562.10
    ACD/LogD (pH 7.4): 3.73
    ACD/BCF (pH 7.4): 405.75
    ACD/KOC (pH 7.4): 2562.10
    Polar Surface Area: 59 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 47.3±3.0 dyne/cm
    Molar Volume: 290.1±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.75E-009  (Modified Grain method)
    Subcooled liquid VP: 3.29E-007 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):  3.996
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.67E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.199E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -9.719  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9299
   Biowin2 (Non-Linear Model)     :   0.9453
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4434  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5857  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0887
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8837
 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):  4.39E-005 Pa (3.29E-007 mm Hg)
  Log Koa (Koawin est  ): 13.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0684 
       Octanol/air (Koa) model:  9.98 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.712 
       Mackay model           :  0.845 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.9065 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.572 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.779 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.197E+004
      Log Koc:  4.792 

 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 = 2.299 (BCF = 198.9)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  4.67E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.269E+008  hours   (9.452E+006 days)
    Half-Life from Model Lake : 2.475E+009  hours   (1.031E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       0.000151        5.14         1000       
   Water     11.1            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  2.02            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

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