ChemSpider 2D Image | 2,2-Diphenyl-1-(1-piperidinyl)ethanone | C19H21NO

2,2-Diphenyl-1-(1-piperidinyl)ethanone

  • Molecular FormulaC19H21NO
  • Average mass279.376 Da
  • Monoisotopic mass279.162323 Da
  • ChemSpider ID499442

More details:

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

2,2-Diphenyl-1-(1-piperidinyl)ethanon [German] [ACD/IUPAC Name]
2,2-Diphenyl-1-(1-piperidinyl)ethanone [ACD/IUPAC Name]
2,2-Diphényl-1-(1-pipéridinyl)éthanone [French] [ACD/IUPAC Name]
2,2-diphenyl-1-(piperidin-1-yl)ethanone
2,2-Diphenyl-1-piperidin-1-yl-ethanone
Ethanone, 2,2-diphenyl-1-(1-piperidinyl)- [ACD/Index Name]
Piperidine, N-(diphenylmethyl)carbonyl-
1-(diphenylacetyl)piperidine
2,2-diphenyl-1-piperidin-1-ylethanone
2,2-diphenyl-1-piperidylethan-1-one
More...

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

A1095/0051454 [DBID]
BAS 00368793 [DBID]
ZINC00036598 [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: 456.0±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 184.9±16.2 °C
Index of Refraction: 1.584
Molar Refractivity: 84.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 920.02
ACD/KOC (pH 5.5): 4603.47
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 920.02
ACD/KOC (pH 7.4): 4603.47
Polar Surface Area: 20 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 253.3±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-007  (Modified Grain method)
    Subcooled liquid VP: 5.29E-006 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):  4.037
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.632E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -7.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.050
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1355
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4967  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5913  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1787
   Biowin6 (MITI Non-Linear Model):   0.1184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9312
 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):  0.000705 Pa (5.29E-006 mm Hg)
  Log Koa (Koawin est  ): 12.050
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00425 
       Octanol/air (Koa) model:  0.275 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.133 
       Mackay model           :  0.254 
       Octanol/air (Koa) model:  0.957 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.3663 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.260 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.194 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.182E+005
      Log Koc:  5.073 

 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 = 2.548 (BCF = 353.1)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.703E+006  hours   (1.126E+005 days)
    Half-Life from Model Lake : 2.949E+007  hours   (1.229E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       0.003           6.52         1000       
   Water     10.7            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  4.21            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

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