ChemSpider 2D Image | (2S)-2-Propyloctanoic acid | C11H22O2

(2S)-2-Propyloctanoic acid

  • Molecular FormulaC11H22O2
  • Average mass186.291 Da
  • Monoisotopic mass186.161987 Da
  • ChemSpider ID7991212

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-Propyloctanoic acid [ACD/IUPAC Name]
(2S)-2-Propyloctansäure [German] [ACD/IUPAC Name]
Acide (2S)-2-propyloctanoïque [French] [ACD/IUPAC Name]
Octanoic acid, 2-propyl-, (2S)- [ACD/Index Name]
(S)-(+)-2-Propyloctanoic acid
(S)-2-propyloctanoic acid
121032-29-9 [RN]
1246819-98-6 [RN]
1346600-60-9 [RN]
1346601-87-3 [RN]
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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: 289.3±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 58.2±6.0 kJ/mol
    Flash Point: 154.2±6.9 °C
    Index of Refraction: 1.444
    Molar Refractivity: 54.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.31
    ACD/LogD (pH 5.5): 3.15
    ACD/BCF (pH 5.5): 95.48
    ACD/KOC (pH 5.5): 552.16
    ACD/LogD (pH 7.4): 1.36
    ACD/BCF (pH 7.4): 1.55
    ACD/KOC (pH 7.4): 8.94
    Polar Surface Area: 37 Å2
    Polarizability: 21.6±0.5 10-24cm3
    Surface Tension: 32.3±3.0 dyne/cm
    Molar Volume: 205.1±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00164  (Modified Grain method)
    Subcooled liquid VP: 0.00431 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):  20.85
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.885 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.01E-006  atm-m3/mole
   Group Method:   1.02E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.928E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -3.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.973
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8400
   Biowin2 (Non-Linear Model)     :   0.9453
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4504  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2336  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6351
   Biowin6 (MITI Non-Linear Model):   0.7734
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5621
 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):  0.575 Pa (0.00431 mm Hg)
  Log Koa (Koawin est  ): 7.973
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.22E-006 
       Octanol/air (Koa) model:  2.31E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000189 
       Mackay model           :  0.000417 
       Octanol/air (Koa) model:  0.00184 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.4187 E-12 cm3/molecule-sec
      Half-Life =     0.861 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.335 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000303 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  151
      Log Koc:  2.179 

 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: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      79.74  hours   (3.322 days)
    Half-Life from Model Lake :      984.3  hours   (41.01 days)

 Removal In Wastewater Treatment:
    Total removal:              52.47  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.72  percent
    Total to Air:                0.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.57            20.7         1000       
   Water     25              208          1000       
   Soil      67.3            416          1000       
   Sediment  5.14            1.87e+003    0          
     Persistence Time: 299 hr

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