ChemSpider 2D Image | MFCD00086343 | C19H21NO2

MFCD00086343

  • Molecular FormulaC19H21NO2
  • Average mass295.375 Da
  • Monoisotopic mass295.157227 Da
  • ChemSpider ID19563

More details:

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

(4-Hydroxy-1-methyl-4-phenyl-3-piperidinyl)(phenyl)methanon [German] [ACD/IUPAC Name]
(4-Hydroxy-1-methyl-4-phenyl-3-piperidinyl)(phenyl)methanone [ACD/IUPAC Name]
(4-Hydroxy-1-méthyl-4-phényl-3-pipéridinyl)(phényl)méthanone [French] [ACD/IUPAC Name]
(4-hydroxy-1-methyl-4-phenylpiperidin-3-yl)(phenyl)methanone
3-BENZOYL-4-HYDROXY-1-METHYL-4-PHENYLPIPERIDINE
5409-66-5 [RN]
Methanone, (4-hydroxy-1-methyl-4-phenyl-3-piperidinyl)phenyl- [ACD/Index Name]
MFCD00086343
(4-Hydroxy-1-methyl-4-phenyl-3-piperidyl)(phenyl)methanone
(4-hydroxy-1-methyl-4-phenyl-3-piperidyl)phenylmethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01839788 [DBID]
CBDivE_002509 [DBID]
MLS000104778 [DBID]
NSC12505 [DBID]
NSC30380 [DBID]
SMR000054711 [DBID]
TimTec1_005371 [DBID]
ZERO/005032 [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: 468.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.0±3.0 kJ/mol
    Flash Point: 237.4±28.7 °C
    Index of Refraction: 1.600
    Molar Refractivity: 86.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.30
    ACD/LogD (pH 5.5): 1.43
    ACD/BCF (pH 5.5): 4.19
    ACD/KOC (pH 5.5): 51.60
    ACD/LogD (pH 7.4): 2.35
    ACD/BCF (pH 7.4): 35.02
    ACD/KOC (pH 7.4): 431.27
    Polar Surface Area: 41 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 254.1±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-009  (Modified Grain method)
    Subcooled liquid VP: 5.43E-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):  1448
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6437.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.556E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -12.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4807
   Biowin2 (Non-Linear Model)     :   0.1206
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1010  (months      )
   Biowin4 (Primary Survey Model) :   2.9677  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0881
   Biowin6 (MITI Non-Linear Model):   0.0217
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8830
 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):  7.24E-006 Pa (5.43E-008 mm Hg)
  Log Koa (Koawin est  ): 14.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.414 
       Octanol/air (Koa) model:  80.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.937 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.2044 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.993 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1335
      Log Koc:  3.125 

 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 = 0.230 (BCF = 1.699)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.799E+010  hours   (2.833E+009 days)
    Half-Life from Model Lake : 7.417E+011  hours   (3.09E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       1.82e-006       1.99         1000       
   Water     17.5            1.44e+003    1000       
   Soil      82.4            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 2.19e+003 hr

    Click to predict properties on the Chemicalize site


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