ChemSpider 2D Image | 1746607 | C5H10O3

1746607

  • Molecular FormulaC5H10O3
  • Average mass118.131 Da
  • Monoisotopic mass118.062996 Da
  • ChemSpider ID67577

More details:






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

1746607
2110-78-3 [RN]
218-301-2 [EINECS]
2-Hydroxy-2-méthylpropanoate de méthyle [French] [ACD/IUPAC Name]
Lactic acid, 2-methyl-, methyl ester
Lactic acid, 2-methyl-, methyl ester (8CI)
Methyl 2-hydroxy-2-methylpropanoate [ACD/IUPAC Name]
Methyl 2-Hydroxyisobutyrate
Methyl 2-methyllactate
methyl α-hydroxyisobutyrate
More...

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

AI3-09121 [DBID]
AIDS017664 [DBID]
AIDS-017664 [DBID]
M50206_ALDRICH [DBID]
NSC 7305 [DBID]
NSC 9381 [DBID]
NSC7305 [DBID]
NSC9381 [DBID]
ZINC00395639 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      777 (estimated with error: 89) NIST Spectra mainlib_233735, replib_20445, replib_157335
    • Retention Index (Normal Alkane):

      1116 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 2110783; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1118 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.24 mm; Column length: 50 m; Column type: Capillary; CAS no: 2110783; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Malamakhov, A.C., Evaluation of Molecular Weights of Organic Compounds based on Retention Parameters at Chromato-Spectral Analysys. Additional Criterion of Molecular Ions' Identification, Vestn. St. Petersb. Univ. Ser. 4: Fiz. Khim, , 1987, 101-106, In original 101-106.) NIST Spectra nist ri
    • Retention Index (Linear):

      1118 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; Start T: 75 C; End T: 228 C; CAS no: 2110783; Active phase: SE-30; Substrate: Celite; Data type: Linear RI; Authors: van den Dool, H.; Kratz, P. Dec., A generalization of the retention index system including linear temperature programmed gas-liquid partition chromatography, J. Chromatogr., 11, 1963, 463-471.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 134.7±8.0 °C at 760 mmHg
Vapour Pressure: 3.5±0.5 mmHg at 25°C
Enthalpy of Vaporization: 43.4±6.0 kJ/mol
Flash Point: 36.8±6.9 °C
Index of Refraction: 1.422
Molar Refractivity: 28.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.37
ACD/LogD (pH 5.5): 0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 34.57
ACD/LogD (pH 7.4): 0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 34.57
Polar Surface Area: 47 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 112.1±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) =  -0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  147.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -24.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  137 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.09e+005
       log Kow used: -0.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.066e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.82E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.489E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.22  (KowWin est)
  Log Kaw used:  -2.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6816
   Biowin2 (Non-Linear Model)     :   0.9756
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8662  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7528  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7733
   Biowin6 (MITI Non-Linear Model):   0.8827
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4350
 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):  336 Pa (2.52 mm Hg)
  Log Koa (Koawin est  ): 2.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.93E-009 
       Octanol/air (Koa) model:  7.5E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.22E-007 
       Mackay model           :  7.14E-007 
       Octanol/air (Koa) model:  6E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3912 E-12 cm3/molecule-sec
      Half-Life =     7.688 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    92.260 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.18E-007 (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]:
  Total Kb for pH > 8 at 25 deg C :  1.621E-001  L/mol-sec
  Kb Half-Life at pH 8:      49.486  days   
  Kb Half-Life at pH 7:       1.355  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.82E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      14.31  hours
    Half-Life from Model Lake :      247.3  hours   (10.3 days)

 Removal In Wastewater Treatment:
    Total removal:               4.34  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.72  percent
    Total to Air:                2.53  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       11.5            185          1000       
   Water     45.2            360          1000       
   Soil      43.2            720          1000       
   Sediment  0.0831          3.24e+003    0          
     Persistence Time: 301 hr




                    

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