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ChemSpider 2D Image | 2-Cyclohexylpiperidine | C11H21N

2-Cyclohexylpiperidine

  • Molecular FormulaC11H21N
  • Average mass167.291 Da
  • Monoisotopic mass167.167404 Da
  • ChemSpider ID83457

More details:






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

260-246-1 [EINECS]
2-Cyclohexylpiperidin [German] [ACD/IUPAC Name]
2-Cyclohexylpiperidine [ACD/IUPAC Name]
2-Cyclohexylpipéridine [French] [ACD/IUPAC Name]
Piperidine, 2-cyclohexyl- [ACD/Index Name]
2-Cyclohexyl-piperidine
56528-77-9 [RN]
5814-39-1 [RN]
MFCD02663570
Uncharged structure must be alone

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

Density: 0.9±0.1 g/cm3
Boiling Point: 248.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.6±3.0 kJ/mol
Flash Point: 102.2±16.5 °C
Index of Refraction: 1.483
Molar Refractivity: 52.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.18
ACD/LogD (pH 7.4): 0.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.18
Polar Surface Area: 12 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 182.6±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0151  (Modified Grain method)
    Subcooled liquid VP: 0.0239 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):  316.1
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3748.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.14E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.052E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -2.771  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8217
   Biowin2 (Non-Linear Model)     :   0.8511
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8539  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6496  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4501
   Biowin6 (MITI Non-Linear Model):   0.3277
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0122
 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):  3.19 Pa (0.0239 mm Hg)
  Log Koa (Koawin est  ): 6.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.41E-007 
       Octanol/air (Koa) model:  1.1E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.4E-005 
       Mackay model           :  7.53E-005 
       Octanol/air (Koa) model:  8.79E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.8942 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.107 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.47E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3528
      Log Koc:  3.547 

 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 = 2.284 (BCF = 192.4)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  4.14E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      19.61  hours
    Half-Life from Model Lake :      322.4  hours   (13.43 days)

 Removal In Wastewater Treatment:
    Total removal:              26.32  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    24.40  percent
    Total to Air:                1.65  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.251           2.21         1000       
   Water     22.2            360          1000       
   Soil      75.4            720          1000       
   Sediment  2.18            3.24e+003    0          
     Persistence Time: 457 hr




                    

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