ChemSpider 2D Image | 1,5-BIS(4-DIMETHYLAMINOPHENYL)-1,4-PENTADIEN-3-ONE | C21H24N2O

1,5-BIS(4-DIMETHYLAMINOPHENYL)-1,4-PENTADIEN-3-ONE

  • Molecular FormulaC21H24N2O
  • Average mass320.428 Da
  • Monoisotopic mass320.188873 Da
  • ChemSpider ID686939

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E,4E)-1,5-Bis[4-(dimethylamino)phenyl]-1,4-pentadien-3-on [German] [ACD/IUPAC Name]
(1E,4E)-1,5-Bis[4-(dimethylamino)phenyl]-1,4-pentadien-3-one [ACD/IUPAC Name]
(1E,4E)-1,5-Bis[4-(diméthylamino)phényl]-1,4-pentadién-3-one [French] [ACD/IUPAC Name]
(1E,4E)-1,5-bis[4-(dimethylamino)phenyl]penta-1,4-dien-3-one
1,4-Pentadien-3-one, 1,5-bis[4-(dimethylamino)phenyl]-, (1E,4E)- [ACD/Index Name]
1,5-Bis(4-(dimethylamino)phenyl)-1,4-pentadien-3-one
1,5-BIS(4-DIMETHYLAMINOPHENYL)-1,4-PENTADIEN-3-ONE
6673-14-9 [RN]
trans,trans-1,5-Bis(p-(dimethylamino)phenyl)-1,4-pentadien-3-one
(1E,4E)-1,5-bis(4-(dimethylamino)phenyl)penta-1,4-dien-3-one
More...

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

AIDS135930 [DBID]
AIDS-135930 [DBID]
BIM-0009066.P001 [DBID]
NSC636680 [DBID]
ZINC00282205 [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: 522.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.6±3.0 kJ/mol
Flash Point: 229.0±22.5 °C
Index of Refraction: 1.657
Molar Refractivity: 106.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.89
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1885.23
ACD/KOC (pH 5.5): 7343.73
ACD/LogD (pH 7.4): 4.70
ACD/BCF (pH 7.4): 2215.40
ACD/KOC (pH 7.4): 8629.88
Polar Surface Area: 24 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 288.9±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.15E-008  (Modified Grain method)
    Subcooled liquid VP: 1.77E-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):  1.703
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.069 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.98E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.770E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -9.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1913
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9590  (months      )
   Biowin4 (Primary Survey Model) :   2.7872  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2009
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0813
 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):  0.000236 Pa (1.77E-006 mm Hg)
  Log Koa (Koawin est  ): 13.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0127 
       Octanol/air (Koa) model:  20.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.315 
       Mackay model           :  0.504 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 244.5392 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 249.8592 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.525 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.514 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.409 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.554E+004
      Log Koc:  4.191 

 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 = 2.670 (BCF = 467.7)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  6.98E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.502E+008  hours   (6.256E+006 days)
    Half-Life from Model Lake : 1.638E+009  hours   (6.825E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       4.91e-005       0.972        1000       
   Water     7.93            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  5.91            1.3e+004     0          
     Persistence Time: 3.04e+003 hr

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