ChemSpider 2D Image | 1-(4-Benzyl-1-piperidinyl)-2-(4-chloro-2-methylphenoxy)ethanone | C21H24ClNO2

1-(4-Benzyl-1-piperidinyl)-2-(4-chloro-2-methylphenoxy)ethanone

  • Molecular FormulaC21H24ClNO2
  • Average mass357.874 Da
  • Monoisotopic mass357.149567 Da
  • ChemSpider ID873596

More details:

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

1-(4-Benzyl-1-piperidinyl)-2-(4-chlor-2-methylphenoxy)ethanon [German] [ACD/IUPAC Name]
1-(4-Benzyl-1-piperidinyl)-2-(4-chloro-2-methylphenoxy)ethanone [ACD/IUPAC Name]
1-(4-Benzyl-1-pipéridinyl)-2-(4-chloro-2-méthylphénoxy)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-(4-chloro-2-methylphenoxy)-1-[4-(phenylmethyl)-1-piperidinyl]- [ACD/Index Name]
1-(4-BENZYLPIPERIDIN-1-YL)-2-(4-CHLORO-2-METHYLPHENOXY)ETHAN-1-ONE
1-(4-benzylpiperidin-1-yl)-2-(4-chloro-2-methylphenoxy)ethanone
1-(4-Benzyl-piperidin-1-yl)-2-(4-chloro-2-methyl-phenoxy)-ethanone
2-(4-chloro-2-methylphenoxy)-1-[4-benzylpiperidyl]ethan-1-one
4-benzyl-1-[(4-chloro-2-methylphenoxy)acetyl]piperidine
550300-29-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00671695 [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: 524.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.8±3.0 kJ/mol
    Flash Point: 271.1±27.3 °C
    Index of Refraction: 1.579
    Molar Refractivity: 101.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.22
    ACD/LogD (pH 5.5): 5.19
    ACD/BCF (pH 5.5): 5199.13
    ACD/KOC (pH 5.5): 15902.14
    ACD/LogD (pH 7.4): 5.19
    ACD/BCF (pH 7.4): 5199.13
    ACD/KOC (pH 7.4): 15902.14
    Polar Surface Area: 30 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 46.7±3.0 dyne/cm
    Molar Volume: 303.7±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) =  5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-009  (Modified Grain method)
    Subcooled liquid VP: 2E-007 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):  0.1268
       log Kow used: 5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13833 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.452E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (KowWin est)
  Log Kaw used:  -8.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9742
   Biowin2 (Non-Linear Model)     :   0.9782
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9617  (months      )
   Biowin4 (Primary Survey Model) :   3.3164  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1677
   Biowin6 (MITI Non-Linear Model):   0.0315
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4095
 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):  2.67E-005 Pa (2E-007 mm Hg)
  Log Koa (Koawin est  ): 13.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.112 
       Octanol/air (Koa) model:  10.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.803 
       Mackay model           :  0.9 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.9561 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.851 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.302E+005
      Log Koc:  5.362 

 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 = 3.485 (BCF = 3052)
       log Kow used: 5.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.434E+006  hours   (3.097E+005 days)
    Half-Life from Model Lake : 8.109E+007  hours   (3.379E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              87.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.59  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       0.00307         5.24         1000       
   Water     4.4             1.44e+003    1000       
   Soil      62.7            2.88e+003    1000       
   Sediment  32.9            1.3e+004     0          
     Persistence Time: 4.09e+003 hr

    Click to predict properties on the Chemicalize site


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