ChemSpider 2D Image | N-Cyclohexyl-2-(1-pyrrolidinyl)acetamide | C12H22N2O

N-Cyclohexyl-2-(1-pyrrolidinyl)acetamide

  • Molecular FormulaC12H22N2O
  • Average mass210.316 Da
  • Monoisotopic mass210.173218 Da
  • ChemSpider ID842594

More details:






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

1-Pyrrolidineacetamide, N-cyclohexyl- [ACD/Index Name]
N-Cyclohexyl-2-(1-pyrrolidinyl)acetamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-2-(1-pyrrolidinyl)acetamide [ACD/IUPAC Name]
N-Cyclohexyl-2-(1-pyrrolidinyl)acétamide [French] [ACD/IUPAC Name]
N-cyclohexyl-2-(pyrrolidin-1-yl)acetamide
82297-39-0 [RN]
N-cyclohexyl-2-pyrrolidin-1-ylacetamide
N-Cyclohexyl-2-pyrrolidin-1-yl-acetamide

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 375.4±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.3±3.0 kJ/mol
    Flash Point: 180.8±22.1 °C
    Index of Refraction: 1.519
    Molar Refractivity: 61.2±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.20
    ACD/LogD (pH 5.5): -0.71
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.96
    ACD/BCF (pH 7.4): 1.87
    ACD/KOC (pH 7.4): 28.90
    Polar Surface Area: 32 Å2
    Polarizability: 24.2±0.5 10-24cm3
    Surface Tension: 41.0±5.0 dyne/cm
    Molar Volume: 201.3±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) =  2.05
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  364.02  (Adapted Stein & Brown method)
        Melting Pt (deg C):  131.16  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.29E-006  (Modified Grain method)
        Subcooled liquid VP: 6.12E-005 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):  688.1
           log Kow used: 2.05 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.4347e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.43E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.128E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.05  (KowWin est)
      Log Kaw used:  -7.853  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.903
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6523
       Biowin2 (Non-Linear Model)     :   0.6202
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4254  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4617  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3676
       Biowin6 (MITI Non-Linear Model):   0.2552
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.8213
     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):  0.00816 Pa (6.12E-005 mm Hg)
      Log Koa (Koawin est  ): 9.903
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000368 
           Octanol/air (Koa) model:  0.00196 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0131 
           Mackay model           :  0.0286 
           Octanol/air (Koa) model:  0.136 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 112.5977 E-12 cm3/molecule-sec
          Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.140 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0208 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  332.9
          Log Koc:  2.522 
    
     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 = 0.878 (BCF = 7.55)
           log Kow used: 2.05 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.43E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.475E+006  hours   (1.031E+005 days)
        Half-Life from Model Lake : 2.701E+007  hours   (1.125E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.29  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.20  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       0.0032          2.28         1000       
       Water     22.3            900          1000       
       Soil      77.6            1.8e+003     1000       
       Sediment  0.0915          8.1e+003     0          
         Persistence Time: 1.42e+003 hr
    
    
    
    
                        

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