ChemSpider 2D Image | Diethyl allyl(3-methylbutyl)malonate | C15H26O4

Diethyl allyl(3-methylbutyl)malonate

  • Molecular FormulaC15H26O4
  • Average mass270.365 Da
  • Monoisotopic mass270.183105 Da
  • ChemSpider ID97859

More details:

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

1,3-Diethyl 2-(3-methylbutyl)-2-(2-propen-1-yl)propanedioate
261-888-5 [EINECS]
59726-44-2 [RN]
Allyl(3-méthylbutyl)malonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl allyl(3-methylbutyl)malonate [ACD/IUPAC Name]
Diethyl-allyl(3-methylbutyl)malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-(3-methylbutyl)-2-(2-propen-1-yl)-, diethyl ester [ACD/Index Name]
6140-17-6 [RN]
diethyl (3-methylbutyl)allylmalonate
Diethyl 2-allyl-2-isopentylmalonate

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

Density: 1.0±0.1 g/cm3
Boiling Point: 294.4±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.4±3.0 kJ/mol
Flash Point: 129.3±20.2 °C
Index of Refraction: 1.449
Molar Refractivity: 74.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 858.85
ACD/KOC (pH 5.5): 4382.25
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 858.85
ACD/KOC (pH 7.4): 4382.25
Polar Surface Area: 53 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 31.5±3.0 dyne/cm
Molar Volume: 278.6±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00473  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.591
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1873 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.29E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.494E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -3.665  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7833
   Biowin2 (Non-Linear Model)     :   0.9963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6700  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7621  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8795
   Biowin6 (MITI Non-Linear Model):   0.9023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2708
 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):  0.631 Pa (0.00473 mm Hg)
  Log Koa (Koawin est  ): 8.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.76E-006 
       Octanol/air (Koa) model:  3.59E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000172 
       Mackay model           :  0.00038 
       Octanol/air (Koa) model:  0.00286 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.3190 E-12 cm3/molecule-sec
      Half-Life =     0.295 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.534 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000276 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  574.3
      Log Koc:  2.759 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.169E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.880  years  
  Kb Half-Life at pH 7:      18.796  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.768 (BCF = 585.9)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  5.29E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      183.7  hours   (7.653 days)
    Half-Life from Model Lake :       2141  hours   (89.23 days)

 Removal In Wastewater Treatment:
    Total removal:              56.11  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.46  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.209           5.4          1000       
   Water     15              900          1000       
   Soil      73.6            1.8e+003     1000       
   Sediment  11.2            8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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