ChemSpider 2D Image | (2S)-2-Methylhexanoic acid | C7H14O2

(2S)-2-Methylhexanoic acid

  • Molecular FormulaC7H14O2
  • Average mass130.185 Da
  • Monoisotopic mass130.099380 Da
  • ChemSpider ID5367379

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-Methylhexanoic acid [ACD/IUPAC Name]
(2S)-2-Methylhexansäure [German] [ACD/IUPAC Name]
(S)-2-Methylhexanoic acid
49642-51-5 [RN]
Acide (2S)-2-méthylhexanoïque [French] [ACD/IUPAC Name]
Hexanoic acid, 2-methyl-, (2S)- [ACD/Index Name]
QVY4&1 &&S Form [WLN]
(+)-(2S)-methyl-hexanoic acid
224-883-9 [EINECS]
2-Methylhexanoic acid [ACD/IUPAC Name]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 215.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.9 mmHg at 25°C
Enthalpy of Vaporization: 49.8±6.0 kJ/mol
Flash Point: 105.6±0.0 °C
Index of Refraction: 1.431
Molar Refractivity: 36.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 4.31
ACD/KOC (pH 5.5): 60.10
ACD/LogD (pH 7.4): -0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 31.6±3.0 dyne/cm
Molar Volume: 139.1±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  215.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.148  (Modified Grain method)
    Subcooled liquid VP: 0.153 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):  1776
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5786.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-006  atm-m3/mole
   Group Method:   2.56E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.428E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -4.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.504
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8667
   Biowin2 (Non-Linear Model)     :   0.9746
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5744  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3145  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6044
   Biowin6 (MITI Non-Linear Model):   0.7557
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4581
 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):  20.4 Pa (0.153 mm Hg)
  Log Koa (Koawin est  ): 6.504
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E-007 
       Octanol/air (Koa) model:  7.83E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.31E-006 
       Mackay model           :  1.18E-005 
       Octanol/air (Koa) model:  6.27E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6191 E-12 cm3/molecule-sec
      Half-Life =     1.616 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.391 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.54E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.45
      Log Koc:  1.095 

 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: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      262.1  hours   (10.92 days)
    Half-Life from Model Lake :       2955  hours   (123.1 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.99            38.8         1000       
   Water     28.2            208          1000       
   Soil      67.6            416          1000       
   Sediment  0.159           1.87e+003    0          
     Persistence Time: 289 hr

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