ChemSpider 2D Image | (S)-2-methoxypropanoic acid | C4H8O3

(S)-2-methoxypropanoic acid

  • Molecular FormulaC4H8O3
  • Average mass104.104 Da
  • Monoisotopic mass104.047340 Da
  • ChemSpider ID4642888

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-Methoxypropanoic acid [ACD/IUPAC Name]
(2S)-2-Methoxypropansäure [German] [ACD/IUPAC Name]
(S)-(-)-2-Methoxypropionic Acid
(S)-2-methoxypropanoic acid
23953-00-6 [RN]
Acide (2S)-2-méthoxypropanoïque [French] [ACD/IUPAC Name]
MFCD01632589 [MDL number]
Propanoic acid, 2-methoxy-, (2S)- [ACD/Index Name]
(−)-(S)-2-methoxypropionic acid
(R)-(+)-2-Methoxypropionic Acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

74K293OCX6 [DBID]
UNII:74K293OCX6 [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: 199.4±13.0 °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: 87.1±13.3 °C
    Index of Refraction: 1.412
    Molar Refractivity: 23.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.62
    ACD/LogD (pH 5.5): -2.31
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.88
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 47 Å2
    Polarizability: 9.5±0.5 10-24cm3
    Surface Tension: 33.1±3.0 dyne/cm
    Molar Volume: 95.9±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) =  -0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  176.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.716e+005
       log Kow used: -0.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   6.03E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.399E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.26  (KowWin est)
  Log Kaw used:  -5.608  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4233
   Biowin2 (Non-Linear Model)     :   0.2217
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3250  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0734  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5352
   Biowin6 (MITI Non-Linear Model):   0.6193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4406
 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):  141 Pa (1.06 mm Hg)
  Log Koa (Koawin est  ): 5.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E-008 
       Octanol/air (Koa) model:  5.47E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.67E-007 
       Mackay model           :  1.7E-006 
       Octanol/air (Koa) model:  4.38E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.3924 E-12 cm3/molecule-sec
      Half-Life =     1.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.351 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.23E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.26 (estimated)

 Volatilization from Water:
    Henry LC:  6.03E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9908  hours   (412.8 days)
    Half-Life from Model Lake : 1.082E+005  hours   (4507 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.37            24.7         1000       
   Water     37.3            208          1000       
   Soil      61.3            416          1000       
   Sediment  0.0648          1.87e+003    0          
     Persistence Time: 317 hr

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