ChemSpider 2D Image | 1-[2-(4-Butylcyclohexyl)-4-cyano-1,3-oxazol-5-yl]-4-piperidinecarboxamide | C20H30N4O2

1-[2-(4-Butylcyclohexyl)-4-cyano-1,3-oxazol-5-yl]-4-piperidinecarboxamide

  • Molecular FormulaC20H30N4O2
  • Average mass358.478 Da
  • Monoisotopic mass358.236877 Da
  • ChemSpider ID12237225

More details:






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

1-[2-(4-Butylcyclohexyl)-4-cyan-1,3-oxazol-5-yl]-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-[2-(4-Butylcyclohexyl)-4-cyano-1,3-oxazol-5-yl]-4-piperidinecarboxamide [ACD/IUPAC Name]
1-[2-(4-Butylcyclohexyl)-4-cyano-1,3-oxazol-5-yl]-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-[2-(4-butylcyclohexyl)-4-cyano-1,3-oxazol-5-yl]piperidine-4-carboxamide
4-Piperidinecarboxamide, 1-[2-(4-butylcyclohexyl)-4-cyano-5-oxazolyl]- [ACD/Index Name]
1-[2-(4-Butyl-cyclohexyl)-4-cyano-oxazol-5-yl]-piperidine-4-carboxylic acid amide
880788-31-8 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 585.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 307.7±30.1 °C
Index of Refraction: 1.559
Molar Refractivity: 99.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 101.94
ACD/KOC (pH 5.5): 953.17
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 101.94
ACD/KOC (pH 7.4): 953.21
Polar Surface Area: 96 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 55.3±5.0 dyne/cm
Molar Volume: 307.2±5.0 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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8E-011  (Modified Grain method)
    Subcooled liquid VP: 6.51E-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):  1.292
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.453 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.752E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -13.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.303
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0519
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2391  (months      )
   Biowin4 (Primary Survey Model) :   3.3833  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0807
   Biowin6 (MITI Non-Linear Model):   0.0129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0885
 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):  8.68E-007 Pa (6.51E-009 mm Hg)
  Log Koa (Koawin est  ): 17.303
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.46 
       Octanol/air (Koa) model:  4.93E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.9696 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.140 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.937E+004
      Log Koc:  4.774 

 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 = 2.334 (BCF = 215.6)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.046E+012  hours   (4.357E+010 days)
    Half-Life from Model Lake : 1.141E+013  hours   (4.754E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       1e-006          4.28         1000       
   Water     8.57            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  2.22            1.3e+004     0          
     Persistence Time: 2.91e+003 hr




                    

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