ChemSpider 2D Image | 1-(3-Chlorophenyl)piperidine | C11H14ClN

1-(3-Chlorophenyl)piperidine

  • Molecular FormulaC11H14ClN
  • Average mass195.689 Da
  • Monoisotopic mass195.081482 Da
  • ChemSpider ID8395744

More details:

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

1-(3-Chlorophenyl)piperidine [ACD/IUPAC Name]
1-(3-Chlorophényl)pipéridine [French] [ACD/IUPAC Name]
1-(3-Chlorphenyl)piperidin [German] [ACD/IUPAC Name]
102563-84-8 [RN]
Piperidine, 1-(3-chlorophenyl)- [ACD/Index Name]
[102563-84-8] [RN]
1-Benzyl-4-iodoimidazole
65369-76-8 [RN]
HC-6448
m-CPP
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      22-36/37/38 Alfa Aesar [H59896]
      26-36/37-60 Alfa Aesar [H59896]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 306.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.6±3.0 kJ/mol
Flash Point: 138.9±23.2 °C
Index of Refraction: 1.558
Molar Refractivity: 56.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 190.81
ACD/KOC (pH 5.5): 1151.69
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 466.81
ACD/KOC (pH 7.4): 2817.51
Polar Surface Area: 3 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 173.7±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  273.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00362  (Modified Grain method)
    Subcooled liquid VP: 0.00795 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):  12.49
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  177.97 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.55E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.463E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -2.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.752
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2667
   Biowin2 (Non-Linear Model)     :   0.0178
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3053  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1121  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1828
   Biowin6 (MITI Non-Linear Model):   0.0745
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6228
 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):  1.06 Pa (0.00795 mm Hg)
  Log Koa (Koawin est  ): 6.752
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83E-006 
       Octanol/air (Koa) model:  1.39E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000102 
       Mackay model           :  0.000226 
       Octanol/air (Koa) model:  0.000111 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.7028 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.997 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000164 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  954.8
      Log Koc:  2.980 

 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 = 2.516 (BCF = 327.7)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  6.55E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.93  hours
    Half-Life from Model Lake :      269.3  hours   (11.22 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    38.06  percent
    Total to Air:                2.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.109           1.99         1000       
   Water     13.6            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  4.9             8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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