ChemSpider 2D Image | 2-(2-Cyclohexylethyl)pyrrolidine | C12H23N

2-(2-Cyclohexylethyl)pyrrolidine

  • Molecular FormulaC12H23N
  • Average mass181.318 Da
  • Monoisotopic mass181.183044 Da
  • ChemSpider ID2849124

More details:

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

2-(2-Cyclohexylethyl)pyrrolidin [German] [ACD/IUPAC Name]
2-(2-Cyclohexylethyl)pyrrolidine [ACD/IUPAC Name]
2-(2-Cyclohexyléthyl)pyrrolidine [French] [ACD/IUPAC Name]
Pyrrolidine, 2-(2-cyclohexylethyl)- [ACD/Index Name]
383127-76-2 [RN]
MFCD02663518

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 251.0±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.8±3.0 kJ/mol
    Flash Point: 103.7±16.5 °C
    Index of Refraction: 1.467
    Molar Refractivity: 56.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.98
    ACD/LogD (pH 5.5): 0.63
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.03
    ACD/LogD (pH 7.4): 0.74
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.62
    Polar Surface Area: 12 Å2
    Polarizability: 22.5±0.5 10-24cm3
    Surface Tension: 32.7±3.0 dyne/cm
    Molar Volume: 204.8±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00523  (Modified Grain method)
    Subcooled liquid VP: 0.0108 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):  103.1
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  733.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.50E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.210E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -2.648  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8151
   Biowin2 (Non-Linear Model)     :   0.8240
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8229  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6294  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4875
   Biowin6 (MITI Non-Linear Model):   0.3773
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1841
 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):  1.44 Pa (0.0108 mm Hg)
  Log Koa (Koawin est  ): 7.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E-006 
       Octanol/air (Koa) model:  2.56E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.52E-005 
       Mackay model           :  0.000167 
       Octanol/air (Koa) model:  0.000205 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.6172 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.251 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000121 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6374
      Log Koc:  3.804 

 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 = 2.662 (BCF = 459.5)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  5.5E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      15.71  hours
    Half-Life from Model Lake :      284.3  hours   (11.84 days)

 Removal In Wastewater Treatment:
    Total removal:              50.04  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.18  percent
    Total to Air:                1.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.278           2.5          1000       
   Water     20.6            360          1000       
   Soil      73.2            720          1000       
   Sediment  5.9             3.24e+003    0          
     Persistence Time: 472 hr

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