ChemSpider 2D Image | 1,6-Bis(4-isopropoxyphenyl)-1,6-hexanedione | C24H30O4

1,6-Bis(4-isopropoxyphenyl)-1,6-hexanedione

  • Molecular FormulaC24H30O4
  • Average mass382.493 Da
  • Monoisotopic mass382.214417 Da
  • ChemSpider ID2820426

More details:

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

1,6-Bis(4-isopropoxyphenyl)-1,6-hexandion [German] [ACD/IUPAC Name]
1,6-Bis(4-isopropoxyphenyl)-1,6-hexanedione [ACD/IUPAC Name]
1,6-Bis(4-isopropoxyphényl)-1,6-hexanedione [French] [ACD/IUPAC Name]
1,6-Hexanedione, 1,6-bis[4-(1-methylethoxy)phenyl]- [ACD/Index Name]
1,6-bis(4-propan-2-yloxyphenyl)hexane-1,6-dione
339348-05-9 [RN]

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

ZINC03140685 [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: 532.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.9±3.0 kJ/mol
    Flash Point: 229.4±26.0 °C
    Index of Refraction: 1.530
    Molar Refractivity: 111.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 5.80
    ACD/LogD (pH 5.5): 4.91
    ACD/BCF (pH 5.5): 3168.35
    ACD/KOC (pH 5.5): 11155.54
    ACD/LogD (pH 7.4): 4.91
    ACD/BCF (pH 7.4): 3168.35
    ACD/KOC (pH 7.4): 11155.54
    Polar Surface Area: 53 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 38.5±3.0 dyne/cm
    Molar Volume: 361.2±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) =  5.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.68E-009  (Modified Grain method)
    Subcooled liquid VP: 2.04E-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):  0.03148
       log Kow used: 5.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.077914 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.32E-011  atm-m3/mole
   Group Method:   7.39E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.482E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.97  (KowWin est)
  Log Kaw used:  -8.867  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8429
   Biowin2 (Non-Linear Model)     :   0.7627
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1927  (months      )
   Biowin4 (Primary Survey Model) :   3.4057  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3638
   Biowin6 (MITI Non-Linear Model):   0.1615
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9011
 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):  2.72E-005 Pa (2.04E-007 mm Hg)
  Log Koa (Koawin est  ): 14.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  169 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.799 
       Mackay model           :  0.898 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.2269 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.729 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.849 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8674
      Log Koc:  3.938 

 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 = 3.055 (BCF = 1134)
       log Kow used: 5.97 (estimated)

 Volatilization from Water:
    Henry LC:  7.39E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.549E+005  hours   (6456 days)
    Half-Life from Model Lake : 1.691E+006  hours   (7.044E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.25  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       0.0282          3.46         1000       
   Water     2.91            1.44e+003    1000       
   Soil      42              2.88e+003    1000       
   Sediment  55.1            1.3e+004     0          
     Persistence Time: 4.1e+003 hr

    Click to predict properties on the Chemicalize site


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