ChemSpider 2D Image | 1,5-Bis(3,4-dimethoxyphenyl)-3-isopropyl-2-(2-methyl-1-propen-1-yl)-1,5-pentanedione | C28H36O6

1,5-Bis(3,4-dimethoxyphenyl)-3-isopropyl-2-(2-methyl-1-propen-1-yl)-1,5-pentanedione

  • Molecular FormulaC28H36O6
  • Average mass468.582 Da
  • Monoisotopic mass468.251190 Da
  • ChemSpider ID2192847

More details:

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

1,5-Bis(3,4-dimethoxyphenyl)-3-isopropyl-2-(2-methyl-1-propen-1-yl)-1,5-pentandion [German] [ACD/IUPAC Name]
1,5-Bis(3,4-dimethoxyphenyl)-3-isopropyl-2-(2-methyl-1-propen-1-yl)-1,5-pentanedione [ACD/IUPAC Name]
1,5-Bis(3,4-diméthoxyphényl)-3-isopropyl-2-(2-méthyl-1-propén-1-yl)-1,5-pentanedione [French] [ACD/IUPAC Name]
1,5-Pentanedione, 1,5-bis(3,4-dimethoxyphenyl)-3-(1-methylethyl)-2-(2-methyl-1-propen-1-yl)- [ACD/Index Name]
1,5-bis(3,4-dimethoxyphenyl)-2-(2-methylprop-1-en-1-yl)-3-(propan-2-yl)pentane-1,5-dione
1,5-BIS(3,4-DIMETHOXYPHENYL)-2-(2-METHYLPROP-1-ENYL)-3-PROPAN-2-YLPENTANE-1,5-DIONE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 603.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.7±3.0 kJ/mol
Flash Point: 254.7±31.5 °C
Index of Refraction: 1.527
Molar Refractivity: 134.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.89
ACD/LogD (pH 5.5): 5.82
ACD/BCF (pH 5.5): 15595.78
ACD/KOC (pH 5.5): 34909.37
ACD/LogD (pH 7.4): 5.82
ACD/BCF (pH 7.4): 15595.78
ACD/KOC (pH 7.4): 34909.37
Polar Surface Area: 71 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 436.0±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) =  5.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-011  (Modified Grain method)
    Subcooled liquid VP: 4.95E-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):  0.01158
       log Kow used: 5.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010859 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 :   2.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.832E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.85  (KowWin est)
  Log Kaw used:  -11.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0658
   Biowin2 (Non-Linear Model)     :   0.9884
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8862  (months      )
   Biowin4 (Primary Survey Model) :   3.4357  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2907
   Biowin6 (MITI Non-Linear Model):   0.0470
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9899
 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):  6.6E-007 Pa (4.95E-009 mm Hg)
  Log Koa (Koawin est  ): 16.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55 
       Octanol/air (Koa) model:  2E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.0698 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.773 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.711E+005
      Log Koc:  5.433 

 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 = 2.961 (BCF = 913.9)
       log Kow used: 5.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.95E+009  hours   (2.479E+008 days)
    Half-Life from Model Lake : 6.491E+010  hours   (2.705E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.39  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.63  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       0.000153        0.452        1000       
   Water     2.82            1.44e+003    1000       
   Soil      52.6            2.88e+003    1000       
   Sediment  44.5            1.3e+004     0          
     Persistence Time: 4.91e+003 hr

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