ChemSpider 2D Image | 4-[(2-Octanyloxy)carbonyl]phenyl 4-(hexyloxy)benzoate | C28H38O5

4-[(2-Octanyloxy)carbonyl]phenyl 4-(hexyloxy)benzoate

  • Molecular FormulaC28H38O5
  • Average mass454.598 Da
  • Monoisotopic mass454.271912 Da
  • ChemSpider ID2285233

More details:

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

264-746-0 [EINECS]
4-(((1-Methylheptyl)oxy)carbonyl)phenyl 4-(hexyloxy)benzoate
4-(Hexyloxy)benzoate de 4-[(2-octanyloxy)carbonyl]phényle [French] [ACD/IUPAC Name]
4-[(2-Octanyloxy)carbonyl]phenyl 4-(hexyloxy)benzoate [ACD/IUPAC Name]
4-[(2-Octanyloxy)carbonyl]phenyl-4-(hexyloxy)benzoat [German] [ACD/IUPAC Name]
4-[(Octan-2-yloxy)carbonyl]phenyl 4-(hexyloxy)benzoate
4-[[(1-methylheptyl)oxy]carbonyl]phenyl 4-(hexyloxy)benzoate
64240-64-8 [RN]
Benzoic acid, 4-(hexyloxy)-, 4-[[(1-methylheptyl)oxy]carbonyl]phenyl ester [ACD/Index Name]
(R)-Octan-2-yl 4-((4-(hexyloxy)benzoyl)oxy)benzoate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 565.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 238.5±26.0 °C
Index of Refraction: 1.521
Molar Refractivity: 131.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 10.18
ACD/LogD (pH 5.5): 9.11
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 2157593.25
ACD/LogD (pH 7.4): 9.11
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2157593.25
Polar Surface Area: 62 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 433.2±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) =  8.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.32E-010  (Modified Grain method)
    Subcooled liquid VP: 3.28E-008 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):  4.419e-005
       log Kow used: 8.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2623e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.262E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.78  (KowWin est)
  Log Kaw used:  -5.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2282
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0135  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2650  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7528
   Biowin6 (MITI Non-Linear Model):   0.6966
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1858
 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):  4.37E-006 Pa (3.28E-008 mm Hg)
  Log Koa (Koawin est  ): 14.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.686 
       Octanol/air (Koa) model:  24.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.5604 E-12 cm3/molecule-sec
      Half-Life =     0.225 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.699 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.674E+005
      Log Koc:  5.885 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.059E-001  L/mol-sec
  Kb Half-Life at pH 8:      38.963  days   
  Kb Half-Life at pH 7:       1.067  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.870 (BCF = 7.421)
       log Kow used: 8.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8494  hours   (353.9 days)
    Half-Life from Model Lake : 9.284E+004  hours   (3868 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       0.151           5.4          1000       
   Water     3.61            360          1000       
   Soil      30.6            720          1000       
   Sediment  65.6            3.24e+003    0          
     Persistence Time: 1.31e+003 hr

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