ChemSpider 2D Image | 4-{Bis[4-(dimethylamino)phenyl]propadienylidene}-2,6-bis(2-methyl-2-propanyl)-2,5-cyclohexadien-1-one | C33H40N2O

4-{Bis[4-(dimethylamino)phenyl]propadienylidene}-2,6-bis(2-methyl-2-propanyl)-2,5-cyclohexadien-1-one

  • Molecular FormulaC33H40N2O
  • Average mass480.684 Da
  • Monoisotopic mass480.314056 Da
  • ChemSpider ID9926697

More details:

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

2,5-Cyclohexadien-1-one, 4-[3,3-bis[4-(dimethylamino)phenyl]-1,2-propadienylidene]-2,6-bis(1,1-dimethylethyl)- [ACD/Index Name]
4-{Bis[4-(dimethylamino)phenyl]propadienyliden}-2,6-bis(2-methyl-2-propanyl)-2,5-cyclohexadien-1-on [German] [ACD/IUPAC Name]
4-{Bis[4-(dimethylamino)phenyl]propadienylidene}-2,6-bis(2-methyl-2-propanyl)-2,5-cyclohexadien-1-one [ACD/IUPAC Name]
4-{Bis[4-(diméthylamino)phényl]propadiénylidène}-2,6-bis(2-méthyl-2-propanyl)-2,5-cyclohexadién-1-one [French] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 663.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.6±3.0 kJ/mol
Flash Point: 265.4±23.9 °C
Index of Refraction: 1.581
Molar Refractivity: 153.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 9.14
ACD/LogD (pH 5.5): 6.81
ACD/BCF (pH 5.5): 56762.96
ACD/KOC (pH 5.5): 52555.86
ACD/LogD (pH 7.4): 7.57
ACD/BCF (pH 7.4): 331322.75
ACD/KOC (pH 7.4): 306766.09
Polar Surface Area: 24 Å2
Polarizability: 60.8±0.5 10-24cm3
Surface Tension: 33.3±5.0 dyne/cm
Molar Volume: 460.6±5.0 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) =  8.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.92E-012  (Modified Grain method)
    Subcooled liquid VP: 1.01E-009 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):  2.26e-005
       log Kow used: 8.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00017366 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 :   5.93E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.377E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.93  (KowWin est)
  Log Kaw used:  -8.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2529
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1806  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2491  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5524
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.0802
 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):  1.35E-007 Pa (1.01E-009 mm Hg)
  Log Koa (Koawin est  ): 17.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.3 
       Octanol/air (Koa) model:  8.61E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 413.9850 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.602 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.145000 E-17 cm3/molecule-sec
      Half-Life =     0.364 Days (at 7E11 mol/cm3)
      Half-Life =      8.745 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.074E+006
      Log Koc:  6.488 

 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 = 2.169 (BCF = 147.5)
       log Kow used: 8.93 (estimated)

 Volatilization from Water:
    Henry LC:  5.93E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.165E+007  hours   (9.02E+005 days)
    Half-Life from Model Lake : 2.361E+008  hours   (9.84E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00244         0.579        1000       
   Water     0.742           4.32e+003    1000       
   Soil      40              8.64e+003    1000       
   Sediment  59.2            3.89e+004    0          
     Persistence Time: 1.08e+004 hr

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