ChemSpider 2D Image | 6-[(2-Ethyl-5-oxohexyl)oxy]-6-oxohexanoic acid | C14H24O5

6-[(2-Ethyl-5-oxohexyl)oxy]-6-oxohexanoic acid

  • Molecular FormulaC14H24O5
  • Average mass272.337 Da
  • Monoisotopic mass272.162384 Da
  • ChemSpider ID131140

More details:

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

134998-72-4 [RN]
6-[(2-Ethyl-5-oxohexyl)oxy]-6-oxohexanoic acid [ACD/IUPAC Name]
6-[(2-Ethyl-5-oxohexyl)oxy]-6-oxohexansäure [German] [ACD/IUPAC Name]
Acide 6-[(2-éthyl-5-oxohexyl)oxy]-6-oxohexanoïque [French] [ACD/IUPAC Name]
Hexanedioic acid, mono(2-ethyl-5-oxohexyl) ester [ACD/Index Name]
Hexanedioic acid,1-(2-ethyl-5-oxohexyl) ester
MONO(2-ETHYL-5-OXOHEXYL) ADIPATE
MONO-(2-ETHYL-5-OXOHEXYL)-ADIPATE

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

CCRIS 4311 [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: 437.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 76.1±6.0 kJ/mol
Flash Point: 157.2±16.7 °C
Index of Refraction: 1.463
Molar Refractivity: 70.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 2.20
ACD/KOC (pH 5.5): 34.45
ACD/LogD (pH 7.4): -0.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 81 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 255.2±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-006  (Modified Grain method)
    Subcooled liquid VP: 2.91E-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):  381
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1072.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.46E-012  atm-m3/mole
   Group Method:   2.74E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.257E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -9.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.881
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8716
   Biowin2 (Non-Linear Model)     :   0.9680
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0797  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0471  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8900
   Biowin6 (MITI Non-Linear Model):   0.9208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6857
 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):  0.00388 Pa (2.91E-005 mm Hg)
  Log Koa (Koawin est  ): 11.881
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000773 
       Octanol/air (Koa) model:  0.187 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0272 
       Mackay model           :  0.0583 
       Octanol/air (Koa) model:  0.937 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.7722 E-12 cm3/molecule-sec
      Half-Life =     0.638 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.653 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0427 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.89
      Log Koc:  1.075 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.416E-002  L/mol-sec
  Kb Half-Life at pH 8:     234.845  days   
  Kb Half-Life at pH 7:       6.430  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.526E+009  hours   (1.469E+008 days)
    Half-Life from Model Lake : 3.847E+010  hours   (1.603E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       5.16e-006       15.3         1000       
   Water     19.1            360          1000       
   Soil      80.7            720          1000       
   Sediment  0.118           3.24e+003    0          
     Persistence Time: 748 hr

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