ChemSpider 2D Image | 2-[(3-Octanyloxy)carbonyl]benzoic acid | C16H22O4

2-[(3-Octanyloxy)carbonyl]benzoic acid

  • Molecular FormulaC16H22O4
  • Average mass278.344 Da
  • Monoisotopic mass278.151794 Da
  • ChemSpider ID82082

More details:

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

1,2-Benzenedicarboxylic acid, 1-(1-ethylhexyl) ester
1,2-Benzenedicarboxylic acid, mono(1-ethylhexyl) ester [ACD/Index Name]
2-[(3-Octanyloxy)carbonyl]benzoesäure [German] [ACD/IUPAC Name]
2-[(3-Octanyloxy)carbonyl]benzoic acid [ACD/IUPAC Name]
2-[(Octan-3-yloxy)carbonyl]benzoic acid
23276-77-9 [RN]
245-547-8 [EINECS]
Acide 2-[(3-octanyloxy)carbonyl]benzoïque [French] [ACD/IUPAC Name]
(1-ethylhexyl) hydrogen phthalate
2-((Octan-3-yloxy)carbonyl)benzoic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 408.9±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 144.1±17.5 °C
Index of Refraction: 1.517
Molar Refractivity: 77.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.66
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 24.97
ACD/KOC (pH 5.5): 88.33
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 2.49
ACD/KOC (pH 7.4): 8.82
Polar Surface Area: 64 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 255.8±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.15E-007  (Modified Grain method)
    Subcooled liquid VP: 1.26E-005 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):  1.492
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7287 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.08E-009  atm-m3/mole
   Group Method:   2.74E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.001E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -6.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0745
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1105  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9519  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8349
   Biowin6 (MITI Non-Linear Model):   0.8753
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3790
 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):  0.00168 Pa (1.26E-005 mm Hg)
  Log Koa (Koawin est  ): 11.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00179 
       Octanol/air (Koa) model:  0.0635 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0606 
       Mackay model           :  0.125 
       Octanol/air (Koa) model:  0.836 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5723 E-12 cm3/molecule-sec
      Half-Life =     0.851 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.209 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  463
      Log Koc:  2.666 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.590E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.290  years  
  Kb Half-Life at pH 7:      22.903  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.565E+005  hours   (1.485E+004 days)
    Half-Life from Model Lake : 3.889E+006  hours   (1.621E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       0.0453          20.4         1000       
   Water     14.2            360          1000       
   Soil      76.7            720          1000       
   Sediment  9.02            3.24e+003    0          
     Persistence Time: 837 hr

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