ChemSpider 2D Image | N-Cyclohexylpentanamide | C11H21NO

N-Cyclohexylpentanamide

  • Molecular FormulaC11H21NO
  • Average mass183.290 Da
  • Monoisotopic mass183.162308 Da
  • ChemSpider ID247457

More details:






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

N-5-Chlorovaleryl cyclohexylamine
N-Cyclohexylpentanamid [German] [ACD/IUPAC Name]
N-Cyclohexylpentanamide [ACD/IUPAC Name]
N-Cyclohexylpentanamide [French] [ACD/IUPAC Name]
Pentanamide, N-cyclohexyl- [ACD/Index Name]
2763-66-8 [RN]
AC1L5TI4
AC1Q5NBQ
AGN-PC-0JP5B3
MFCD01348788
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-548/06842022 [DBID]
NSC133410 [DBID]
ZINC01720143 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 332.6±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.5±3.0 kJ/mol
    Flash Point: 198.0±3.7 °C
    Index of Refraction: 1.467
    Molar Refractivity: 54.7±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.60
    ACD/LogD (pH 5.5): 2.55
    ACD/BCF (pH 5.5): 50.68
    ACD/KOC (pH 5.5): 578.00
    ACD/LogD (pH 7.4): 2.55
    ACD/BCF (pH 7.4): 50.68
    ACD/KOC (pH 7.4): 578.00
    Polar Surface Area: 29 Å2
    Polarizability: 21.7±0.5 10-24cm3
    Surface Tension: 33.0±5.0 dyne/cm
    Molar Volume: 197.2±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) =  3.05
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  330.71  (Adapted Stein & Brown method)
        Melting Pt (deg C):  100.00  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.01E-005  (Modified Grain method)
        Subcooled liquid VP: 0.000377 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):  132.7
           log Kow used: 3.05 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1951.8 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.04E-007  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.274E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.05  (KowWin est)
      Log Kaw used:  -5.371  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.421
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9789
       Biowin2 (Non-Linear Model)     :   0.9929
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.0382  (weeks       )
       Biowin4 (Primary Survey Model) :   4.0578  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5532
       Biowin6 (MITI Non-Linear Model):   0.6180
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.6117
     Ready Biodegradability Prediction:   YES
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  0.0503 Pa (0.000377 mm Hg)
      Log Koa (Koawin est  ): 8.421
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.97E-005 
           Octanol/air (Koa) model:  6.47E-005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00215 
           Mackay model           :  0.00475 
           Octanol/air (Koa) model:  0.00515 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  31.2570 E-12 cm3/molecule-sec
          Half-Life =     0.342 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.106 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00345 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  225.8
          Log Koc:  2.354 
    
     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 = 1.646 (BCF = 44.25)
           log Kow used: 3.05 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.04E-007 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       7623  hours   (317.6 days)
        Half-Life from Model Lake : 8.328E+004  hours   (3470 days)
    
     Removal In Wastewater Treatment:
        Total removal:               6.14  percent
        Total biodegradation:        0.13  percent
        Total sludge adsorption:     6.01  percent
        Total to Air:                0.01  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.531           8.21         1000       
       Water     22.7            360          1000       
       Soil      76.3            720          1000       
       Sediment  0.417           3.24e+003    0          
         Persistence Time: 526 hr
    
    
    
    
                        

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