ChemSpider 2D Image | 1-(2-Chloropropyl)piperidine | C8H16ClN

1-(2-Chloropropyl)piperidine

  • Molecular FormulaC8H16ClN
  • Average mass161.672 Da
  • Monoisotopic mass161.097122 Da
  • ChemSpider ID92545

More details:

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

1-(2-Chloropropyl)piperidine [ACD/IUPAC Name]
1-(2-Chloropropyl)pipéridine [French] [ACD/IUPAC Name]
1-(2-Chlorpropyl)piperidin [German] [ACD/IUPAC Name]
211-823-1 [EINECS]
698-92-0 [RN]
Piperidine, 1-(2-chloropropyl)- [ACD/Index Name]
[698-92-0] [RN]
CC(Cl)CN1CCCCC1
MFCD19105113 [MDL number]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 204.8±23.0 °C at 760 mmHg
    Vapour Pressure: 0.3±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 44.1±3.0 kJ/mol
    Flash Point: 77.6±22.6 °C
    Index of Refraction: 1.468
    Molar Refractivity: 45.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.27
    ACD/LogD (pH 5.5): -0.21
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.32
    ACD/LogD (pH 7.4): 1.49
    ACD/BCF (pH 7.4): 5.15
    ACD/KOC (pH 7.4): 66.65
    Polar Surface Area: 3 Å2
    Polarizability: 18.0±0.5 10-24cm3
    Surface Tension: 30.5±3.0 dyne/cm
    Molar Volume: 163.4±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  194.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.476  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4441
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12416 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-005  atm-m3/mole
   Group Method:   1.25E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.280E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -3.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3539
   Biowin2 (Non-Linear Model)     :   0.0335
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4139  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2259  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2452
   Biowin6 (MITI Non-Linear Model):   0.1102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0729
 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):  57.9 Pa (0.434 mm Hg)
  Log Koa (Koawin est  ): 5.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.18E-008 
       Octanol/air (Koa) model:  9.31E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.87E-006 
       Mackay model           :  4.15E-006 
       Octanol/air (Koa) model:  7.45E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.6899 E-12 cm3/molecule-sec
      Half-Life =     0.360 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.323 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.01E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  626.1
      Log Koc:  2.797 

 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 = 1.273 (BCF = 18.75)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      596.9  hours   (24.87 days)
    Half-Life from Model Lake :       6618  hours   (275.7 days)

 Removal In Wastewater Treatment:
    Total removal:               3.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.39            8.65         1000       
   Water     22.5            900          1000       
   Soil      76.9            1.8e+003     1000       
   Sediment  0.206           8.1e+003     0          
     Persistence Time: 956 hr

    Click to predict properties on the Chemicalize site


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