ChemSpider 2D Image | Butyl ethyl malonate | C9H16O4

Butyl ethyl malonate

  • Molecular FormulaC9H16O4
  • Average mass188.221 Da
  • Monoisotopic mass188.104858 Da
  • ChemSpider ID4314196

More details:

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

17373-84-1 [RN]
1773469 [Beilstein]
1-butyl 3-ethyl propanedioate
4OV1VO2 [WLN]
Butyl ethyl malonate [ACD/IUPAC Name]
Butyl ethyl propanedioate
Butyl-ethyl-malonat [German] [ACD/IUPAC Name]
Malonate de butyle et d'éthyle [French] [ACD/IUPAC Name]
Propanedioic acid, butyl ethyl ester [ACD/Index Name]
[17373-84-1] [RN]
More...

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

D4AGC486TU [DBID]
FEMA No. 2195 [DBID]
UNII:D4AGC486TU [DBID]
UNII-D4AGC486TU [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: 232.6±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.9±3.0 kJ/mol
Flash Point: 105.4±16.9 °C
Index of Refraction: 1.427
Molar Refractivity: 47.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 10.97
ACD/KOC (pH 5.5): 193.30
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 10.97
ACD/KOC (pH 7.4): 193.30
Polar Surface Area: 53 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 32.6±3.0 dyne/cm
Molar Volume: 184.1±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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  207.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -60.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.254  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1249
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2227.2 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:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.037E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -4.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.155
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1147
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3620  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3032  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0875
   Biowin6 (MITI Non-Linear Model):   0.9848
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8329
 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):  31.1 Pa (0.233 mm Hg)
  Log Koa (Koawin est  ): 6.155
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.66E-008 
       Octanol/air (Koa) model:  3.51E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.49E-006 
       Mackay model           :  7.73E-006 
       Octanol/air (Koa) model:  2.81E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.3187 E-12 cm3/molecule-sec
      Half-Life =     1.693 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.313 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.61E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.11
      Log Koc:  1.303 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.578E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.752  days   
  Kb Half-Life at pH 7:      17.524  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.746 (BCF = 5.574)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      619.3  hours   (25.8 days)
    Half-Life from Model Lake :       6871  hours   (286.3 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.12            40.6         1000       
   Water     31.4            208          1000       
   Soil      64.4            416          1000       
   Sediment  0.0898          1.87e+003    0          
     Persistence Time: 282 hr

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