ChemSpider 2D Image | DIMETHYL 2-METHYLADIPATE | C9H16O4

DIMETHYL 2-METHYLADIPATE

  • Molecular FormulaC9H16O4
  • Average mass188.221 Da
  • Monoisotopic mass188.104858 Da
  • ChemSpider ID124002

More details:






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

19780-94-0 [RN]
2-Méthylhexanedioate de diméthyle [French] [ACD/IUPAC Name]
DIMETHYL 2-METHYLADIPATE
dimethyl 2-methylhexane-1,6-dioate
Dimethyl 2-methylhexanedioate [ACD/IUPAC Name]
Dimethyl-2-methylhexandioat [German] [ACD/IUPAC Name]
Hexanedioic acid, 2-methyl-, dimethyl ester [ACD/Index Name]
MFCD00025877 [MDL number]
[19780-94-0] [RN]
1,6-dimethyl 2-methylhexanedioate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography

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

Density: 1.0±0.1 g/cm3
Boiling Point: 219.6±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.6±3.0 kJ/mol
Flash Point: 97.3±16.9 °C
Index of Refraction: 1.426
Molar Refractivity: 47.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.38
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 7.16
ACD/KOC (pH 5.5): 142.43
ACD/LogD (pH 7.4): 1.43
ACD/BCF (pH 7.4): 7.16
ACD/KOC (pH 7.4): 142.43
Polar Surface Area: 53 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 31.5±3.0 dyne/cm
Molar Volume: 184.4±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  195.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -71.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.462  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1443
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3732.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-006  atm-m3/mole
   Group Method:   2.81E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.930E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -4.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.075
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0063
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0636  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0341  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9384
   Biowin6 (MITI Non-Linear Model):   0.9620
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8532
 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):  56.3 Pa (0.422 mm Hg)
  Log Koa (Koawin est  ): 6.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.33E-008 
       Octanol/air (Koa) model:  2.92E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.93E-006 
       Mackay model           :  4.27E-006 
       Octanol/air (Koa) model:  2.33E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.5244 E-12 cm3/molecule-sec
      Half-Life =     2.364 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.369 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.1E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.02
      Log Koc:  1.256 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.109E-002  L/mol-sec
  Kb Half-Life at pH 8:      98.930  days   
  Kb Half-Life at pH 7:       2.709  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.690 (BCF = 4.893)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2860  hours   (119.2 days)
    Half-Life from Model Lake : 3.131E+004  hours   (1305 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.21            56.7         1000       
   Water     30.3            360          1000       
   Soil      67.4            720          1000       
   Sediment  0.0883          3.24e+003    0          
     Persistence Time: 494 hr




                    

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