ChemSpider 2D Image | (S)-2-Ethylhexanoic acid | C8H16O2

(S)-2-Ethylhexanoic acid

  • Molecular FormulaC8H16O2
  • Average mass144.211 Da
  • Monoisotopic mass144.115036 Da
  • ChemSpider ID119200
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-Ethylhexanoic acid [ACD/IUPAC Name]
(2S)-2-Ethylhexansäure [German] [ACD/IUPAC Name]
(S)-(+)-2-Ethylhexanoic acid [ACD/IUPAC Name]
(S)-2-Ethylhexanoic acid [ACD/IUPAC Name]
72377-05-0 [RN]
Acide (2S)-2-éthylhexanoïque [French] [ACD/IUPAC Name]
Hexanoic acid, 2-ethyl-, (2S)- [ACD/Index Name]
QVY4&2 &&S Form [WLN]
(+)-2-Ethylhexanoic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 228.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 51.2±6.0 kJ/mol
Flash Point: 116.6±6.9 °C
Index of Refraction: 1.435
Molar Refractivity: 40.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 10.58
ACD/KOC (pH 5.5): 114.31
ACD/LogD (pH 7.4): 0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.85
Polar Surface Area: 37 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 31.8±3.0 dyne/cm
Molar Volume: 155.6±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) =  2.96
    Log Kow (Exper. database match) =  2.64
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0626  (Modified Grain method)
    BP  (exp database):  228 deg C
    VP  (exp database):  3.00E-02 mm Hg at 20 deg C
    Subcooled liquid VP: 0.0401 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1111
       log Kow used: 2.64 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2000 mg/L (20 deg C)
        Exper. Ref:  RIEMENSCHNEIDER,W (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1861.5 mg/L
    Wat Sol (Exper. database match) =  2000.00
       Exper. Ref:  RIEMENSCHNEIDER,W (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-006  atm-m3/mole
   Group Method:   3.62E-006  atm-m3/mole
   Exper Database: 2.85E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.069E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (exp database)
  Log Kaw used:  -3.934  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8600
   Biowin2 (Non-Linear Model)     :   0.9692
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5434  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2943  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6121
   Biowin6 (MITI Non-Linear Model):   0.7602
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4841
 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):  5.35 Pa (0.0401 mm Hg)
  Log Koa (Koawin est  ): 6.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.61E-007 
       Octanol/air (Koa) model:  9.2E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.03E-005 
       Mackay model           :  4.49E-005 
       Octanol/air (Koa) model:  7.36E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.1796 E-12 cm3/molecule-sec
      Half-Life =     1.308 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.692 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.26E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.06
      Log Koc:  1.381 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.64 (expkow database)

 Volatilization from Water:
    Henry LC:  2.85E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      247.9  hours   (10.33 days)
    Half-Life from Model Lake :       2805  hours   (116.9 days)

 Removal In Wastewater Treatment:
    Total removal:               3.72  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.45  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.5             31.4         1000       
   Water     27.8            208          1000       
   Soil      68.5            416          1000       
   Sediment  0.201           1.87e+003    0          
     Persistence Time: 288 hr




                    

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