ChemSpider 2D Image | Diethyl sec-butyl(ethyl)malonate | C13H24O4

Diethyl sec-butyl(ethyl)malonate

  • Molecular FormulaC13H24O4
  • Average mass244.327 Da
  • Monoisotopic mass244.167465 Da
  • ChemSpider ID71272

More details:

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

1,3-Diethyl 2-ethyl-2-(1-methylpropyl)propanedioate
200-980-1 [EINECS]
76-71-1 [RN]
Diethyl sec-butyl(ethyl)malonate [ACD/IUPAC Name]
Diethyl-sec-butyl(ethyl)malonat [German] [ACD/IUPAC Name]
Malonic acid, sec-butylethyl-, diethyl ester
Propanedioic acid, 2-ethyl-2-(1-methylpropyl)-, diethyl ester [ACD/Index Name]
Propanedioic acid, ethyl(1-methylpropyl)-, diethyl ester
sec-Butyl(éthyl)malonate de diéthyle [French] [ACD/IUPAC Name]
[76-71-1] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC10822 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 253.0±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.0±3.0 kJ/mol
    Flash Point: 107.5±16.9 °C
    Index of Refraction: 1.438
    Molar Refractivity: 65.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.34
    ACD/LogD (pH 5.5): 3.20
    ACD/BCF (pH 5.5): 157.99
    ACD/KOC (pH 5.5): 1304.36
    ACD/LogD (pH 7.4): 3.20
    ACD/BCF (pH 7.4): 157.99
    ACD/KOC (pH 7.4): 1304.36
    Polar Surface Area: 53 Å2
    Polarizability: 26.1±0.5 10-24cm3
    Surface Tension: 31.0±3.0 dyne/cm
    Molar Volume: 250.5±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -30.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0253  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  19.12
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.03E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.254E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -3.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7957
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7275  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7997  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8894
   Biowin6 (MITI Non-Linear Model):   0.9226
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3858
 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):  3.31 Pa (0.0248 mm Hg)
  Log Koa (Koawin est  ): 7.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.07E-007 
       Octanol/air (Koa) model:  6.81E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.28E-005 
       Mackay model           :  7.26E-005 
       Octanol/air (Koa) model:  0.000544 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0579 E-12 cm3/molecule-sec
      Half-Life =     1.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.170 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.27E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  182.8
      Log Koc:  2.262 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.602E-006  L/mol-sec
  Kb Half-Life at pH 8:    8442.323  years  
  Kb Half-Life at pH 7: 8.442E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.117 (BCF = 130.8)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  4.03E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      228.7  hours   (9.529 days)
    Half-Life from Model Lake :       2626  hours   (109.4 days)

 Removal In Wastewater Treatment:
    Total removal:              17.39  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    16.98  percent
    Total to Air:                0.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.887           28.3         1000       
   Water     17.4            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  1.84            8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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