ChemSpider 2D Image | Diethyl [4-(2,6-dimethylphenoxy)butyl]malonate | C19H28O5

Diethyl [4-(2,6-dimethylphenoxy)butyl]malonate

  • Molecular FormulaC19H28O5
  • Average mass336.423 Da
  • Monoisotopic mass336.193665 Da
  • ChemSpider ID1669891

More details:

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

[4-(2,6-Diméthylphénoxy)butyl]malonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl [4-(2,6-dimethylphenoxy)butyl]malonate [ACD/IUPAC Name]
Diethyl-[4-(2,6-dimethylphenoxy)butyl]malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-[4-(2,6-dimethylphenoxy)butyl]-, diethyl ester [ACD/Index Name]

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

ZINC02880355 [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: 424.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 182.5±28.8 °C
Index of Refraction: 1.492
Molar Refractivity: 92.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1163.66
ACD/KOC (pH 5.5): 5446.48
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1163.65
ACD/KOC (pH 7.4): 5446.46
Polar Surface Area: 62 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 318.4±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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-005  (Modified Grain method)
    Subcooled liquid VP: 2.83E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.3154
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29001 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.119E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -6.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.429
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1770
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5283  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7603  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9482
   Biowin6 (MITI Non-Linear Model):   0.9255
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1589
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00377 Pa (2.83E-005 mm Hg)
  Log Koa (Koawin est  ): 11.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000795 
       Octanol/air (Koa) model:  0.0659 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0279 
       Mackay model           :  0.0598 
       Octanol/air (Koa) model:  0.841 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.9941 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.567 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0439 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3025
      Log Koc:  3.481 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.949E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.448  years  
  Kb Half-Life at pH 7:      74.484  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.245 (BCF = 1756)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.949E+004  hours   (3729 days)
    Half-Life from Model Lake : 9.764E+005  hours   (4.069E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       0.0482          5.13         1000       
   Water     8.52            900          1000       
   Soil      66.2            1.8e+003     1000       
   Sediment  25.2            8.1e+003     0          
     Persistence Time: 1.99e+003 hr

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