ChemSpider 2D Image | 2-(4-Chloro-3-methylphenoxy)-1-(1-piperidinyl)ethanone | C14H18ClNO2

2-(4-Chloro-3-methylphenoxy)-1-(1-piperidinyl)ethanone

  • Molecular FormulaC14H18ClNO2
  • Average mass267.751 Da
  • Monoisotopic mass267.102600 Da
  • ChemSpider ID772097

More details:

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

2-(4-Chlor-3-methylphenoxy)-1-(1-piperidinyl)ethanon [German] [ACD/IUPAC Name]
2-(4-Chloro-3-methylphenoxy)-1-(1-piperidinyl)ethanone [ACD/IUPAC Name]
2-(4-Chloro-3-méthylphénoxy)-1-(1-pipéridinyl)éthanone [French] [ACD/IUPAC Name]
2-(4-Chloro-3-methyl-phenoxy)-1-piperidin-1-yl-ethanone
Ethanone, 2-(4-chloro-3-methylphenoxy)-1-(1-piperidinyl)- [ACD/Index Name]
1-[(4-chloro-3-methylphenoxy)acetyl]piperidine
2-(4-chloro-3-methylphenoxy)-1-(1-piperidinyl)-1-ethanone
2-(4-chloro-3-methylphenoxy)-1-(piperidin-1-yl)ethanone
2-(4-chloro-3-methylphenoxy)-1-piperidin-1-ylethanone
2-(4-chloro-3-methylphenoxy)-1-piperidylethan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 07121034 [DBID]
ZINC00455340 [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: 434.3±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.0±3.0 kJ/mol
    Flash Point: 216.5±25.9 °C
    Index of Refraction: 1.550
    Molar Refractivity: 71.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.22
    ACD/LogD (pH 5.5): 3.22
    ACD/BCF (pH 5.5): 164.18
    ACD/KOC (pH 5.5): 1340.70
    ACD/LogD (pH 7.4): 3.22
    ACD/BCF (pH 7.4): 164.18
    ACD/KOC (pH 7.4): 1340.70
    Polar Surface Area: 30 Å2
    Polarizability: 28.5±0.5 10-24cm3
    Surface Tension: 44.4±3.0 dyne/cm
    Molar Volume: 225.4±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.26E-006  (Modified Grain method)
    Subcooled liquid VP: 3.68E-005 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):  28.09
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93.091 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.089E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -7.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.555
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8344
   Biowin2 (Non-Linear Model)     :   0.9375
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2137  (months      )
   Biowin4 (Primary Survey Model) :   3.5101  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4578
   Biowin6 (MITI Non-Linear Model):   0.2819
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1882
 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):  0.00491 Pa (3.68E-005 mm Hg)
  Log Koa (Koawin est  ): 10.555
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000611 
       Octanol/air (Koa) model:  0.00881 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0216 
       Mackay model           :  0.0466 
       Octanol/air (Koa) model:  0.413 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.4593 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.595 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0341 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3372
      Log Koc:  3.528 

 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 = 1.848 (BCF = 70.47)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.892E+005  hours   (2.872E+004 days)
    Half-Life from Model Lake : 7.519E+006  hours   (3.133E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.00665         5.19         1000       
   Water     9.85            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.526           1.3e+004     0          
     Persistence Time: 2.69e+003 hr

    Click to predict properties on the Chemicalize site


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