ChemSpider 2D Image | (3S)-3-Methylpentanoic acid | C6H12O2

(3S)-3-Methylpentanoic acid

  • Molecular FormulaC6H12O2
  • Average mass116.158 Da
  • Monoisotopic mass116.083733 Da
  • ChemSpider ID557447

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-3-Methylpentanoic acid [ACD/IUPAC Name]
(3S)-3-Methylpentansäure [German] [ACD/IUPAC Name]
(S)-3-Methyl-pentanoic acid
1730-92-3 [RN]
Acide (3S)-3-méthylpentanoïque [French] [ACD/IUPAC Name]
MFCD02262177 [MDL number]
Pentanoic acid, 3-methyl-, (3S)- [ACD/Index Name]
(3S)-3-methylvaleric acid
(S)-(+)-3-Methylpentanoic acid
(s)-(+)-3-methylpentanoicacid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 199.0±0.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 48.0±6.0 kJ/mol
    Flash Point: 85.0±0.0 °C
    Index of Refraction: 1.425
    Molar Refractivity: 31.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.66
    ACD/LogD (pH 5.5): 0.68
    ACD/BCF (pH 5.5): 1.25
    ACD/KOC (pH 5.5): 24.55
    ACD/LogD (pH 7.4): -1.11
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 37 Å2
    Polarizability: 12.4±0.5 10-24cm3
    Surface Tension: 31.3±3.0 dyne/cm
    Molar Volume: 122.6±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  195.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.445  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5266
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17781 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 :   1.70E-006  atm-m3/mole
   Group Method:   1.41E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.292E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -4.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7649
   Biowin2 (Non-Linear Model)     :   0.8810
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3071  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0657  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5967
   Biowin6 (MITI Non-Linear Model):   0.7512
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7498
 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):  54.1 Pa (0.406 mm Hg)
  Log Koa (Koawin est  ): 6.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.54E-008 
       Octanol/air (Koa) model:  3.37E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2E-006 
       Mackay model           :  4.43E-006 
       Octanol/air (Koa) model:  2.7E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.8000 E-12 cm3/molecule-sec
      Half-Life =     1.844 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.130 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.22E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.615
      Log Koc:  0.820 

 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: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      448.6  hours   (18.69 days)
    Half-Life from Model Lake :       4985  hours   (207.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.28            44.3         1000       
   Water     30.6            208          1000       
   Soil      65.1            416          1000       
   Sediment  0.0958          1.87e+003    0          
     Persistence Time: 285 hr

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