ChemSpider 2D Image | 4-{[(2,4-Dioxo-3-pentanyl)oxy]carbonyl}phenyl 4-(decyloxy)benzoate | C29H36O7

4-{[(2,4-Dioxo-3-pentanyl)oxy]carbonyl}phenyl 4-(decyloxy)benzoate

  • Molecular FormulaC29H36O7
  • Average mass496.592 Da
  • Monoisotopic mass496.246094 Da
  • ChemSpider ID8250082

More details:

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

4-(Décyloxy)benzoate de 4-{[(2,4-dioxo-3-pentanyl)oxy]carbonyl}phényle [French] [ACD/IUPAC Name]
4-{[(2,4-Dioxo-3-pentanyl)oxy]carbonyl}phenyl 4-(decyloxy)benzoate [ACD/IUPAC Name]
4-{[(2,4-Dioxo-3-pentanyl)oxy]carbonyl}phenyl-4-(decyloxy)benzoat [German] [ACD/IUPAC Name]
Benzoic acid, 4-(decyloxy)-, 4-[(1-acetyl-2-oxopropoxy)carbonyl]phenyl ester [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 638.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.3±3.0 kJ/mol
Flash Point: 268.2±31.5 °C
Index of Refraction: 1.528
Molar Refractivity: 136.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 10.06
ACD/LogD (pH 5.5): 8.69
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1259443.63
ACD/LogD (pH 7.4): 8.40
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 656984.94
Polar Surface Area: 96 Å2
Polarizability: 54.2±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 443.9±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) =  7.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.46E-012  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  0.0002809
       log Kow used: 7.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.030582 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Diketones
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.968E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.53  (KowWin est)
  Log Kaw used:  -11.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.615
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1135
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5774  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8909  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8140
   Biowin6 (MITI Non-Linear Model):   0.7019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6778
 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):  1.55E-007 Pa (1.16E-009 mm Hg)
  Log Koa (Koawin est  ): 18.615
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.4 
       Octanol/air (Koa) model:  1.01E+006 
   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 =  44.2091 E-12 cm3/molecule-sec
      Half-Life =     0.242 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.903 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.18E+004
      Log Koc:  4.072 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.706E-001  L/mol-sec
  Kb Half-Life at pH 8:      29.646  days   
  Kb Half-Life at pH 7:     296.459  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.588 (BCF = 387)
       log Kow used: 7.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.491E+009  hours   (2.705E+008 days)
    Half-Life from Model Lake : 7.081E+010  hours   (2.951E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.000757        5.81         1000       
   Water     1.65            900          1000       
   Soil      40.3            1.8e+003     1000       
   Sediment  58              8.1e+003     0          
     Persistence Time: 4.05e+003 hr

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