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Search term: 10171-92-3 (Found by approved synonym)
ChemSpider 2D Image | Dimethyl (2S)-2-methylpentanedioate | C8H14O4

Dimethyl (2S)-2-methylpentanedioate

  • Molecular FormulaC8H14O4
  • Average mass174.194 Da
  • Monoisotopic mass174.089203 Da
  • ChemSpider ID9227299

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-Méthylpentanedioate de diméthyle [French] [ACD/IUPAC Name]
1,5-DIMETHYL (2S)-2-METHYLPENTANEDIOATE
10171-92-3 [RN]
Dimethyl (2S)-2-methylpentanedioate [ACD/IUPAC Name]
Dimethyl-(2S)-2-methylpentandioat [German] [ACD/IUPAC Name]
Pentanedioic acid, 2-methyl-, dimethyl ester, (2S)- [ACD/Index Name]
(2R)-2-methylglutaric acid dimethyl ester
(2R)-2-methylpentanedioic acid dimethyl ester
(S)-(+)-2-METHYLGLUTARIC ACID DIMETHYL ESTER
(S)-(+)-2-METHYLGLUTARICACIDDIMETHYLESTER
More...

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 204.4±8.0 °C at 760 mmHg
    Vapour Pressure: 0.3±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 44.1±3.0 kJ/mol
    Flash Point: 90.8±16.9 °C
    Index of Refraction: 1.421
    Molar Refractivity: 42.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.97
    ACD/LogD (pH 5.5): 1.12
    ACD/BCF (pH 5.5): 4.19
    ACD/KOC (pH 5.5): 96.99
    ACD/LogD (pH 7.4): 1.12
    ACD/BCF (pH 7.4): 4.19
    ACD/KOC (pH 7.4): 96.99
    Polar Surface Area: 53 Å2
    Polarizability: 16.9±0.5 10-24cm3
    Surface Tension: 31.3±3.0 dyne/cm
    Molar Volume: 167.9±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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  174.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -82.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4438
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11896 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.77E-007  atm-m3/mole
   Group Method:   1.99E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.508E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -4.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.709
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0130
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0946  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0543  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9308
   Biowin6 (MITI Non-Linear Model):   0.9611
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8272
 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):  153 Pa (1.15 mm Hg)
  Log Koa (Koawin est  ): 5.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E-008 
       Octanol/air (Koa) model:  1.26E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.07E-007 
       Mackay model           :  1.57E-006 
       Octanol/air (Koa) model:  1E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1114 E-12 cm3/molecule-sec
      Half-Life =     3.438 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    41.252 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.14E-006 (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 :  8.173E-002  L/mol-sec
  Kb Half-Life at pH 8:      98.158  days   
  Kb Half-Life at pH 7:       2.687  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.311 (BCF = 2.048)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3885  hours   (161.9 days)
    Half-Life from Model Lake : 4.249E+004  hours   (1770 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.3             82.5         1000       
   Water     35.4            360          1000       
   Soil      62.2            720          1000       
   Sediment  0.0773          3.24e+003    0          
     Persistence Time: 486 hr

    Click to predict properties on the Chemicalize site


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