ChemSpider 2D Image | 4-(4-Chlorobenzoyl)Piperidine | C12H14ClNO

4-(4-Chlorobenzoyl)Piperidine

  • Molecular FormulaC12H14ClNO
  • Average mass223.699 Da
  • Monoisotopic mass223.076385 Da
  • ChemSpider ID2057407

More details:

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

(4-Chlorophenyl)(4-piperidinyl)methanone [ACD/IUPAC Name]
(4-Chlorophényl)(4-pipéridinyl)méthanone [French] [ACD/IUPAC Name]
(4-Chlorophenyl)(piperidin-4-yl)methanone
(4-Chlorphenyl)(4-piperidinyl)methanon [German] [ACD/IUPAC Name]
4-(4-Chlorobenzoyl)Piperidine
53220-41-0 [RN]
Methanone, (4-chlorophenyl)-4-piperidinyl- [ACD/Index Name]
(4-chlorophenyl)-(4-piperidinyl)methanone
(4-Chlorophenyl)(4-piperidinyl)methanonehydrochloride
(4-chlorophenyl)-(4-piperidyl)methanone
More...

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

MFCD04113538 [DBID]
53220-41-0 , 55695-51-7 [DBID]
CCRIS 4693 [DBID]
Maybridge1_003174 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 356.2±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.1±3.0 kJ/mol
Flash Point: 169.2±25.1 °C
Index of Refraction: 1.550
Molar Refractivity: 60.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.50
ACD/LogD (pH 5.5): -0.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.52
Polar Surface Area: 29 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 191.5±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.52E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000343 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):  2015
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9374.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-009  atm-m3/mole
   Group Method:   2.03E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.063E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -7.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.761
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6193
   Biowin2 (Non-Linear Model)     :   0.1785
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5002  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3807  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3280
   Biowin6 (MITI Non-Linear Model):   0.0907
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6031
 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):  0.0457 Pa (0.000343 mm Hg)
  Log Koa (Koawin est  ): 9.761
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.56E-005 
       Octanol/air (Koa) model:  0.00142 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00236 
       Mackay model           :  0.00522 
       Octanol/air (Koa) model:  0.102 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.7805 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.326 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00379 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  985
      Log Koc:  2.993 

 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 = 0.462 (BCF = 2.899)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.314E+006  hours   (1.797E+005 days)
    Half-Life from Model Lake : 4.706E+007  hours   (1.961E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       0.00163         2.65         1000       
   Water     15.2            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  0.15            8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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