ChemSpider 2D Image | 2-(Diethylamino)ethyl ethyl butyl(ethyl)malonate | C17H33NO4

2-(Diethylamino)ethyl ethyl butyl(ethyl)malonate

  • Molecular FormulaC17H33NO4
  • Average mass315.448 Da
  • Monoisotopic mass315.240967 Da
  • ChemSpider ID23926

More details:






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

2-(Diethylamino)ethyl ethyl butyl(ethyl)malonate [ACD/IUPAC Name]
2-(Diethylamino)ethyl-ethyl-butyl(ethyl)malonat [German] [ACD/IUPAC Name]
Butyl(éthyl)malonate de 2-(diéthylamino)éthyle et d'éthyle [French] [ACD/IUPAC Name]
Propanedioic acid, 2-butyl-2-ethyl-, 2-(diethylamino)ethyl ethyl ester [ACD/Index Name]
Propanedioic acid, butylethyl-, 2-(diethylamino)ethyl ethyl ester (9CI)
13080-06-3 [RN]
4-04-00-01482 [Beilstein]
Butylaethylmalonsaeure-aethyl-diaethylaminoaethyl-di-ester [German]
Butylethylmalonic acid 2-(diethylamino)ethyl ethyl ester
Malonic acid, butylethyl-, 2-(diethylamino)ethyl ethyl ester

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

BRN 1799246 [DBID]
Sch 5712 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 374.9±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.2±3.0 kJ/mol
Flash Point: 180.5±20.9 °C
Index of Refraction: 1.457
Molar Refractivity: 88.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.77
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 11.87
ACD/KOC (pH 7.4): 64.44
Polar Surface Area: 56 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 323.4±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000307  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  45.6
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.323 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.795E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -6.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.762
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6650
   Biowin2 (Non-Linear Model)     :   0.9899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6139  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6782  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8907
   Biowin6 (MITI Non-Linear Model):   0.8621
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7110
 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):  0.0409 Pa (0.000307 mm Hg)
  Log Koa (Koawin est  ): 10.762
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.33E-005 
       Octanol/air (Koa) model:  0.0142 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00264 
       Mackay model           :  0.00583 
       Octanol/air (Koa) model:  0.532 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.3491 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.242 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00423 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1677
      Log Koc:  3.225 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.942E-004  L/mol-sec
  Kb Half-Life at pH 8:      44.445  years  
  Kb Half-Life at pH 7:     444.448  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.318 (BCF = 208.1)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.954E+005  hours   (1.231E+004 days)
    Half-Life from Model Lake : 3.223E+006  hours   (1.343E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       0.0205          2.48         1000       
   Water     12.3            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  2.4             8.1e+003     0          
     Persistence Time: 1.65e+003 hr




                    

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