ChemSpider 2D Image | 1-(4-Benzyl-1-piperidinyl)-2,2-diphenylethanone | C26H27NO

1-(4-Benzyl-1-piperidinyl)-2,2-diphenylethanone

  • Molecular FormulaC26H27NO
  • Average mass369.499 Da
  • Monoisotopic mass369.209259 Da
  • ChemSpider ID1140456

More details:

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

1-(4-Benzyl-1-piperidinyl)-2,2-diphenylethanon [German] [ACD/IUPAC Name]
1-(4-Benzyl-1-piperidinyl)-2,2-diphenylethanone [ACD/IUPAC Name]
1-(4-Benzyl-1-pipéridinyl)-2,2-diphényléthanone [French] [ACD/IUPAC Name]
Ethanone, 2,2-diphenyl-1-[4-(phenylmethyl)-1-piperidinyl]- [ACD/Index Name]
1-(4-benzylpiperidin-1-yl)-2,2-diphenylethanone
1-(4-Benzyl-piperidin-1-yl)-2,2-diphenyl-ethanone
2,2-diphenyl-1-[4-benzylpiperidyl]ethan-1-one
4-benzyl-1-(diphenylacetyl)piperidine
6148-86-3 [RN]
MFCD00495718
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0047462.P001 [DBID]
CBMicro_047568 [DBID]
MixCom6_002512 [DBID]
ZINC01205310 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 549.5±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 221.0±17.6 °C
Index of Refraction: 1.603
Molar Refractivity: 113.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.10
ACD/LogD (pH 5.5): 5.63
ACD/BCF (pH 5.5): 11237.68
ACD/KOC (pH 5.5): 27609.81
ACD/LogD (pH 7.4): 5.63
ACD/BCF (pH 7.4): 11237.70
ACD/KOC (pH 7.4): 27609.84
Polar Surface Area: 20 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 331.6±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) =  6.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.54E-010  (Modified Grain method)
    Subcooled liquid VP: 2.67E-008 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):  0.01804
       log Kow used: 6.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0091902 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.88E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.541E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.34  (KowWin est)
  Log Kaw used:  -8.800  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.140
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2754
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2447  (months      )
   Biowin4 (Primary Survey Model) :   3.3977  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1114
   Biowin6 (MITI Non-Linear Model):   0.0110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1525
 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):  3.56E-006 Pa (2.67E-008 mm Hg)
  Log Koa (Koawin est  ): 15.140
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.843 
       Octanol/air (Koa) model:  339 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.5573 E-12 cm3/molecule-sec
      Half-Life =     0.225 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.699 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.065E+006
      Log Koc:  6.907 

 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 = 4.184 (BCF = 1.529e+004)
       log Kow used: 6.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.901E+007  hours   (1.209E+006 days)
    Half-Life from Model Lake : 3.164E+008  hours   (1.318E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.17  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.39  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       0.00386         5.4          1000       
   Water     1.8             1.44e+003    1000       
   Soil      45.4            2.88e+003    1000       
   Sediment  52.8            1.3e+004     0          
     Persistence Time: 5.55e+003 hr

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