ChemSpider 2D Image | 6-(2-ETHYL-5-HYDROXY-HEXOXY)-6-OXO-HEXANOIC ACID | C14H26O5

6-(2-ETHYL-5-HYDROXY-HEXOXY)-6-OXO-HEXANOIC ACID

  • Molecular FormulaC14H26O5
  • Average mass274.353 Da
  • Monoisotopic mass274.178009 Da
  • ChemSpider ID136080

More details:

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

134998-71-3 [RN]
6-(2-ETHYL-5-HYDROXY-HEXOXY)-6-OXO-HEXANOIC ACID
6-[(2-Ethyl-5-hydroxyhexyl)oxy]-6-oxohexanoic acid [ACD/IUPAC Name]
6-[(2-Ethyl-5-hydroxyhexyl)oxy]-6-oxohexansäure [German] [ACD/IUPAC Name]
Acide 6-[(2-éthyl-5-hydroxyhexyl)oxy]-6-oxohexanoïque [French] [ACD/IUPAC Name]
Hexanedioic acid, mono(2-ethyl-5-hydroxyhexyl) ester [ACD/Index Name]
MONO(2-ETHYL-5-HYDROXYHEXYL) ADIPATE
MONO-(2-ETHYL-5-HYDROXYHEXYL)ADIPATE

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

9WE40ISV2U [DBID]
UNII:9WE40ISV2U [DBID]
CCRIS 4281 [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: 425.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±6.0 kJ/mol
Flash Point: 151.1±16.7 °C
Index of Refraction: 1.472
Molar Refractivity: 71.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 4.41
ACD/KOC (pH 5.5): 56.72
ACD/LogD (pH 7.4): -0.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 84 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 256.0±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.24E-008  (Modified Grain method)
    Subcooled liquid VP: 4.29E-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):  439.2
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1120.9 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 :   8.11E-013  atm-m3/mole
   Group Method:   7.92E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.663E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -10.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0225
   Biowin2 (Non-Linear Model)     :   0.9930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2577  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1959  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8768
   Biowin6 (MITI Non-Linear Model):   0.9217
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0445
 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):  5.72E-005 Pa (4.29E-007 mm Hg)
  Log Koa (Koawin est  ): 13.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0524 
       Octanol/air (Koa) model:  6.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.655 
       Mackay model           :  0.808 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.8132 E-12 cm3/molecule-sec
      Half-Life =     0.469 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.626 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.731 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.224E+010  hours   (5.102E+008 days)
    Half-Life from Model Lake : 1.336E+011  hours   (5.566E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       7.47e-006       11.3         1000       
   Water     18.9            208          1000       
   Soil      80.9            416          1000       
   Sediment  0.213           1.87e+003    0          
     Persistence Time: 462 hr

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