ChemSpider 2D Image | 4-Heptylphenyl 4-(hexanoyloxy)benzoate | C26H34O4

4-Heptylphenyl 4-(hexanoyloxy)benzoate

  • Molecular FormulaC26H34O4
  • Average mass410.546 Da
  • Monoisotopic mass410.245697 Da
  • ChemSpider ID148704

More details:

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

253-934-8 [EINECS]
38444-29-0 [RN]
4-(Hexanoyloxy)benzoate de 4-heptylphényle [French] [ACD/IUPAC Name]
4-Heptylphenyl 4-((1-oxohexyl)oxy)benzoate
4-Heptylphenyl 4-(hexanoyloxy)benzoate [ACD/IUPAC Name]
4-heptylphenyl 4-[(1-oxohexyl)oxy]benzoate
4-Heptylphenyl-4-(hexanoyloxy)benzoat [German] [ACD/IUPAC Name]
4-n-Hexanoyloxybenzoic acid 4-n-heptylphenyl ester
Benzoic acid, 4-((1-oxohexyl)oxy)-, 4-heptylphenyl ester
Benzoic acid, 4-[(1-oxohexyl)oxy]-, 4-heptylphenyl ester [ACD/Index 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: 527.0±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 257.8±26.6 °C
Index of Refraction: 1.527
Molar Refractivity: 120.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 8.95
ACD/LogD (pH 5.5): 8.99
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1859425.00
ACD/LogD (pH 7.4): 8.99
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1859425.00
Polar Surface Area: 53 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 391.9±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) =  8.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.76E-009  (Modified Grain method)
    Subcooled liquid VP: 1.68E-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):  0.0003185
       log Kow used: 8.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00019031 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.486E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.10  (KowWin est)
  Log Kaw used:  -3.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.026
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1720
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0941  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1829  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6338
   Biowin6 (MITI Non-Linear Model):   0.5760
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2661
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.24E-005 Pa (1.68E-007 mm Hg)
  Log Koa (Koawin est  ): 12.026
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.134 
       Octanol/air (Koa) model:  0.261 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.829 
       Mackay model           :  0.915 
       Octanol/air (Koa) model:  0.954 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.0074 E-12 cm3/molecule-sec
      Half-Life =     0.594 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.128 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.872 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.999E+005
      Log Koc:  5.778 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.863E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.305  days   
  Kb Half-Life at pH 7:      43.048  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.803 (BCF = 63.53)
       log Kow used: 8.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      411.1  hours   (17.13 days)
    Half-Life from Model Lake :       4655  hours   (194 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.29            14.3         1000       
   Water     3.54            360          1000       
   Soil      32.4            720          1000       
   Sediment  63.7            3.24e+003    0          
     Persistence Time: 1.36e+003 hr

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