ChemSpider 2D Image | (3E,5E)-3,5-Bis[4-(dimethylamino)benzylidene]-1-methyl-4-piperidinone | C24H29N3O

(3E,5E)-3,5-Bis[4-(dimethylamino)benzylidene]-1-methyl-4-piperidinone

  • Molecular FormulaC24H29N3O
  • Average mass375.507 Da
  • Monoisotopic mass375.231049 Da
  • ChemSpider ID4578985

  • 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-(dimethylamino)benzyliden]-1-methyl-4-piperidinon [German] [ACD/IUPAC Name]
(3E,5E)-3,5-Bis[4-(dimethylamino)benzylidene]-1-methyl-4-piperidinone [ACD/IUPAC Name]
(3E,5E)-3,5-Bis[4-(diméthylamino)benzylidène]-1-méthyl-4-pipéridinone [French] [ACD/IUPAC Name]
4-Piperidinone, 3,5-bis[[4-(dimethylamino)phenyl]methylene]-1-methyl-, (3E,5E)- [ACD/Index Name]
(3E,5E)-3,5-bis[4-(dimethylamino)benzylidene]-1-methylpiperidin-4-one
3,5-Bis-(4-dimethylamino-benzylidene)-1-methyl-piperidin-4-one
3,5-BIS[4-(DIMETHYLAMINO)BENZYLIDENE]-1-METHYLPIPERIDIN-4-ONE
40105-60-0 [RN]
4-PIPERIDINONE, 3,5-BIS[[4-(DIMETHYLAMINO)PHENYL]METHYLENE]-1-METHYL-,(3E,5E)-

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

AIDS060059 [DBID]
AIDS-060059 [DBID]
NSC666041 [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: 577.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 249.2±22.5 °C
Index of Refraction: 1.668
Molar Refractivity: 121.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.41
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 661.75
ACD/KOC (pH 5.5): 2577.84
ACD/LogD (pH 7.4): 4.69
ACD/BCF (pH 7.4): 2158.29
ACD/KOC (pH 7.4): 8407.63
Polar Surface Area: 27 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 325.6±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.5E-010  (Modified Grain method)
    Subcooled liquid VP: 4.81E-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):  14.65
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.002 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 :   2.82E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.855E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -12.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0402
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5824  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4197  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4222
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.3287
 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):  6.41E-006 Pa (4.81E-008 mm Hg)
  Log Koa (Koawin est  ): 17.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.468 
       Octanol/air (Koa) model:  2.5E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.944 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 350.5264 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.970 Min
   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): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.558E+004
      Log Koc:  4.817 

 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 = 2.437 (BCF = 273.4)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.023E+011  hours   (1.676E+010 days)
    Half-Life from Model Lake : 4.389E+012  hours   (1.829E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       1.24e-007       0.424        1000       
   Water     3.98            4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  2.05            3.89e+004    0          
     Persistence Time: 8.17e+003 hr

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