ChemSpider 2D Image | Diethyl pentylmalonate | C12H22O4

Diethyl pentylmalonate

  • Molecular FormulaC12H22O4
  • Average mass230.301 Da
  • Monoisotopic mass230.151810 Da
  • ChemSpider ID72413

More details:

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

227-997-7 [EINECS]
6065-59-4 [RN]
Diethyl pentylmalonate [ACD/IUPAC Name]
Diethyl-pentylmalonat [German] [ACD/IUPAC Name]
Pentylmalonate de diéthyle [French] [ACD/IUPAC Name]
Propanedioic acid, 2-pentyl-, 1,3-diethyl ester
Propanedioic acid, 2-pentyl-, diethyl ester [ACD/Index Name]
[6065-59-4] [RN]
1,3-diethyl 2-pentylpropanedioate
2-pentyl-malonicaciddiethylester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00015165 [DBID]
NSC30682 [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: 263.3±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.1±3.0 kJ/mol
    Flash Point: 116.5±16.9 °C
    Index of Refraction: 1.436
    Molar Refractivity: 61.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.18
    ACD/LogD (pH 5.5): 3.20
    ACD/BCF (pH 5.5): 158.19
    ACD/KOC (pH 5.5): 1305.52
    ACD/LogD (pH 7.4): 3.20
    ACD/BCF (pH 7.4): 158.19
    ACD/KOC (pH 7.4): 1305.52
    Polar Surface Area: 53 Å2
    Polarizability: 24.2±0.5 10-24cm3
    Surface Tension: 32.0±3.0 dyne/cm
    Molar Volume: 234.0±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -37.69  (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):  48.12
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  111.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.593E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -3.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.187
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0947
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2690  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2425  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9615
   Biowin6 (MITI Non-Linear Model):   0.9646
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6134
 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):  3.31 Pa (0.0248 mm Hg)
  Log Koa (Koawin est  ): 7.187
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.07E-007 
       Octanol/air (Koa) model:  3.78E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.28E-005 
       Mackay model           :  7.26E-005 
       Octanol/air (Koa) model:  0.000302 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.1079 E-12 cm3/molecule-sec
      Half-Life =     1.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.092 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    :  120.9
      Log Koc:  2.083 

 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 = 1.824 (BCF = 66.68)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      294.8  hours   (12.28 days)
    Half-Life from Model Lake :       3343  hours   (139.3 days)

 Removal In Wastewater Treatment:
    Total removal:               9.06  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.2             28.2         1000       
   Water     26.8            208          1000       
   Soil      69.5            416          1000       
   Sediment  0.542           1.87e+003    0          
     Persistence Time: 292 hr

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