ChemSpider 2D Image | 2DXY0K7M4R | C6H10O5

2DXY0K7M4R

  • Molecular FormulaC6H10O5
  • Average mass162.141 Da
  • Monoisotopic mass162.052826 Da
  • ChemSpider ID12153

More details:

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

1,4-dimethyl 2-hydroxybutanedioate
1587-15-1 [RN]
216-448-7 [EINECS]
2DXY0K7M4R
38115-87-6 [RN]
Butanedioic acid, 2-hydroxy-, dimethyl ester [ACD/Index Name]
Butanedioic acid, hydroxy-, dimethyl ester
Dimethy DL(-)-Malate
dimethyl 2-hydroxybutanedioate
Dimethyl malate [ACD/IUPAC Name]
More...

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

MFCD00025868 [DBID]
1908705 [DBID]
AI3-33441 [DBID]
MFCD00066215 [DBID]
MFCD00066216 [DBID]
NSC165661 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1115 (estimated with error: 89) NIST Spectra mainlib_332849, mainlib_35511, replib_230752, replib_110114

    • Retention Index (Normal Alkane):

      1097.3 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 20 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 280 C; Start time: 3 min; CAS no: 1587151; Active phase: HP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Wilkins, A.L.; Lu, Y.; Tan, S.-T., Extractives from New Zealand honeys. 5. Aliphatic dicarboxylic acids in New Zealand rewarewa (Knightea excelsa) honey, J. Agric. Food Chem., 43, 1995, 3021-3025.) NIST Spectra nist ri

    • Retention Index (Linear):

      1125.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 1587151; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 249.6±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 56.6±6.0 kJ/mol
Flash Point: 100.1±15.3 °C
Index of Refraction: 1.440
Molar Refractivity: 34.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.83
ACD/LogD (pH 5.5): -0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.87
ACD/LogD (pH 7.4): -0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.87
Polar Surface Area: 73 Å2
Polarizability: 13.8±0.5 10-24cm3
Surface Tension: 40.7±3.0 dyne/cm
Molar Volume: 132.4±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) =  -1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  203.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -55.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0599  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.13 (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:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.64E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.278E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.13  (KowWin est)
  Log Kaw used:  -5.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1774
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2812  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2012  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0779
   Biowin6 (MITI Non-Linear Model):   0.9839
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0135
 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):  7.19 Pa (0.0539 mm Hg)
  Log Koa (Koawin est  ): 4.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.17E-007 
       Octanol/air (Koa) model:  5.15E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.51E-005 
       Mackay model           :  3.34E-005 
       Octanol/air (Koa) model:  4.12E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5204 E-12 cm3/molecule-sec
      Half-Life =     3.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.460 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.42E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.893E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.612  days   
  Kb Half-Life at pH 7:     136.123  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.13 (estimated)

 Volatilization from Water:
    Henry LC:  8.64E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8630  hours   (359.6 days)
    Half-Life from Model Lake : 9.425E+004  hours   (3927 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.15            72.9         1000       
   Water     36.7            208          1000       
   Soil      61.1            416          1000       
   Sediment  0.0635          1.87e+003    0          
     Persistence Time: 331 hr

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