ChemSpider 2D Image | MFCD00121551 | C22H23NO3

MFCD00121551

  • Molecular FormulaC22H23NO3
  • Average mass349.423 Da
  • Monoisotopic mass349.167786 Da
  • ChemSpider ID1452052

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E,5E)-3,5-Bis(4-methoxybenzyliden)-1-methyl-4-piperidinon [German] [ACD/IUPAC Name]
(3E,5E)-3,5-Bis(4-methoxybenzylidene)-1-methyl-4-piperidinone [ACD/IUPAC Name]
(3E,5E)-3,5-Bis(4-méthoxybenzylidène)-1-méthyl-4-pipéridinone [French] [ACD/IUPAC Name]
4-Piperidinone, 3,5-bis[(4-methoxyphenyl)methylene]-1-methyl-, (3E,5E)- [ACD/Index Name]
MFCD00121551
(3E,5E)-3,5-bis(4-methoxybenzylidene)-1-methylpiperidin-4-one
(3E,5E)-3,5-bis[(4-methoxyphenyl)methylidene]-1-methylpiperidin-4-one
288073-90-5 [RN]
3,5-Bis(4-methoxybenzylidene)-1-methyl-4-piperidone
3,5-Bis-(4-methoxy-benzylidene)-1-methyl-piperidin-4-one
More...

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

AIDS060054 [DBID]
AIDS-060054 [DBID]
AM-807/43276953 [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: 552.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.4±3.0 kJ/mol
    Flash Point: 288.2±30.1 °C
    Index of Refraction: 1.632
    Molar Refractivity: 106.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.29
    ACD/LogD (pH 5.5): 4.08
    ACD/BCF (pH 5.5): 642.14
    ACD/KOC (pH 5.5): 3023.06
    ACD/LogD (pH 7.4): 4.32
    ACD/BCF (pH 7.4): 1129.08
    ACD/KOC (pH 7.4): 5315.44
    Polar Surface Area: 39 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 48.4±3.0 dyne/cm
    Molar Volume: 297.6±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-009  (Modified Grain method)
    Subcooled liquid VP: 1.68E-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):  30.88
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1507 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.767E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -11.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.676
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6466
   Biowin2 (Non-Linear Model)     :   0.4669
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0334  (months      )
   Biowin4 (Primary Survey Model) :   3.1876  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2148
   Biowin6 (MITI Non-Linear Model):   0.0331
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6639
 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):  2.24E-005 Pa (1.68E-007 mm Hg)
  Log Koa (Koawin est  ): 15.676
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.134 
       Octanol/air (Koa) model:  1.16E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.829 
       Mackay model           :  0.915 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 187.5607 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.684 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    27.299999 E-17 cm3/molecule-sec
      Half-Life =     0.042 Days (at 7E11 mol/cm3)
      Half-Life =      1.007 Hrs
   Fraction sorbed to airborne particulates (phi): 0.872 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.559E+004
      Log Koc:  4.408 

 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 = 2.288 (BCF = 194)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.799E+010  hours   (1.166E+009 days)
    Half-Life from Model Lake : 3.054E+011  hours   (1.272E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       1.46e-006       0.58         1000       
   Water     8.64            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.93            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement