ChemSpider 2D Image | 4-Oxo-N-{[1-(1-piperidinyl)cyclohexyl]methyl}-4-(2-thienyl)butanamide | C20H30N2O2S

4-Oxo-N-{[1-(1-piperidinyl)cyclohexyl]methyl}-4-(2-thienyl)butanamide

  • Molecular FormulaC20H30N2O2S
  • Average mass362.529 Da
  • Monoisotopic mass362.202789 Da
  • ChemSpider ID1821773

More details:

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

2-Thiophenebutanamide, γ-oxo-N-[[1-(1-piperidinyl)cyclohexyl]methyl]- [ACD/Index Name]
4-Oxo-N-{[1-(1-piperidinyl)cyclohexyl]methyl}-4-(2-thienyl)butanamid [German] [ACD/IUPAC Name]
4-Oxo-N-{[1-(1-piperidinyl)cyclohexyl]methyl}-4-(2-thienyl)butanamide [ACD/IUPAC Name]
4-Oxo-N-{[1-(1-pipéridinyl)cyclohexyl]méthyl}-4-(2-thiényl)butanamide [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 567.3±30.0 °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: 296.9±24.6 °C
Index of Refraction: 1.558
Molar Refractivity: 102.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.29
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 2.62
ACD/KOC (pH 7.4): 21.71
Polar Surface Area: 78 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 318.0±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.75E-011  (Modified Grain method)
    Subcooled liquid VP: 9.64E-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):  7.963
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2227.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.643E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -12.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4027
   Biowin2 (Non-Linear Model)     :   0.0209
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8544  (months      )
   Biowin4 (Primary Survey Model) :   3.0665  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2309
   Biowin6 (MITI Non-Linear Model):   0.0661
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9412
 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):  1.29E-006 Pa (9.64E-009 mm Hg)
  Log Koa (Koawin est  ): 16.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.33 
       Octanol/air (Koa) model:  4.12E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.0340 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.043 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7149
      Log Koc:  3.854 

 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 = 0.998 (BCF = 9.958)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.831E+011  hours   (1.596E+010 days)
    Half-Life from Model Lake : 4.179E+012  hours   (1.741E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       1.92e-006       2.09         1000       
   Water     9.64            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.502           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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