ChemSpider 2D Image | {1-Anilino-5-[(dimethylamino)methyl]-4,6-diphenyl-1,2,3,4-tetrahydro-3-pyridinyl}(phenyl)methanone | C33H33N3O

{1-Anilino-5-[(dimethylamino)methyl]-4,6-diphenyl-1,2,3,4-tetrahydro-3-pyridinyl}(phenyl)methanone

  • Molecular FormulaC33H33N3O
  • Average mass487.635 Da
  • Monoisotopic mass487.262360 Da
  • ChemSpider ID3557696

More details:

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

{1-Anilino-5-[(dimethylamino)methyl]-4,6-diphenyl-1,2,3,4-tetrahydro-3-pyridinyl}(phenyl)methanon [German] [ACD/IUPAC Name]
{1-Anilino-5-[(dimethylamino)methyl]-4,6-diphenyl-1,2,3,4-tetrahydro-3-pyridinyl}(phenyl)methanone [ACD/IUPAC Name]
{1-Anilino-5-[(diméthylamino)méthyl]-4,6-diphényl-1,2,3,4-tétrahydro-3-pyridinyl}(phényl)méthanone [French] [ACD/IUPAC Name]
{1-Anilino-5-[(dimethylamino)methyl]-4,6-diphenyl-1,2,3,4-tetrahydropyridin-3-yl}(phenyl)methanone
Methanone, [5-[(dimethylamino)methyl]-1,2,3,4-tetrahydro-4,6-diphenyl-1-(phenylamino)-3-pyridinyl]phenyl- [ACD/Index Name]
[1-ANILINO-5-(DIMETHYLAMINOMETHYL)-4,6-DIPHENYL-3,4-DIHYDRO-2H-PYRIDIN-3-YL]-PHENYLMETHANONE
[1-anilino-5-[(dimethylamino)methyl]-4,6-diphenyl-3,4-dihydro-2H-pyridin-3-yl]-phenylmethanone
{5-[(dimethylamino)methyl]-4,6-diphenyl-1-(phenylamino)-1,2,3,4-tetrahydropyridin-3-yl}(phenyl)methanone
188882-78-2 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 635.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.9±3.0 kJ/mol
    Flash Point: 338.0±34.3 °C
    Index of Refraction: 1.645
    Molar Refractivity: 151.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 7.48
    ACD/LogD (pH 5.5): 3.72
    ACD/BCF (pH 5.5): 70.81
    ACD/KOC (pH 5.5): 96.02
    ACD/LogD (pH 7.4): 4.63
    ACD/BCF (pH 7.4): 574.42
    ACD/KOC (pH 7.4): 778.90
    Polar Surface Area: 36 Å2
    Polarizability: 60.1±0.5 10-24cm3
    Surface Tension: 51.0±3.0 dyne/cm
    Molar Volume: 418.5±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) =  6.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.28E-014  (Modified Grain method)
    Subcooled liquid VP: 3.19E-011 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):  0.05052
       log Kow used: 6.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.92789 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.246E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.13  (KowWin est)
  Log Kaw used:  -15.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.157
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8840
   Biowin2 (Non-Linear Model)     :   0.7652
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8574  (months      )
   Biowin4 (Primary Survey Model) :   2.7850  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8417
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9616
 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):  4.25E-009 Pa (3.19E-011 mm Hg)
  Log Koa (Koawin est  ): 21.157
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  705 
       Octanol/air (Koa) model:  3.52E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 237.7538 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.540 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.066E+007
      Log Koc:  7.609 

 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 = 3.183 (BCF = 1525)
       log Kow used: 6.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.621E+013  hours   (2.342E+012 days)
    Half-Life from Model Lake : 6.132E+014  hours   (2.555E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              92.64  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.86  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       2.97e-006       0.241        1000       
   Water     2.11            1.44e+003    1000       
   Soil      48.5            2.88e+003    1000       
   Sediment  49.4            1.3e+004     0          
     Persistence Time: 5.43e+003 hr

    Click to predict properties on the Chemicalize site


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