ChemSpider 2D Image | Diethyl acetamido(dodecyl)malonate | C21H39NO5

Diethyl acetamido(dodecyl)malonate

  • Molecular FormulaC21H39NO5
  • Average mass385.538 Da
  • Monoisotopic mass385.282837 Da
  • ChemSpider ID198366

More details:

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

Acétamido(dodécyl)malonate de diéthyle [French] [ACD/IUPAC Name]
Diethyl acetamido(dodecyl)malonate [ACD/IUPAC Name]
Diethyl-acetamido(dodecyl)malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-(acetylamino)-2-dodecyl-, diethyl ester [ACD/Index Name]
2-acetamido-2-lauryl-malonic acid diethyl ester
7252-31-5 [RN]
93898-59-0 [RN]
Diethyl 2-acetamido-2-dodecylmalonate
DIETHYL(ACETYLAMINO)(DODECYL)PROPANEDIOATE

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

NSC20192 [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: 478.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 243.2±23.2 °C
Index of Refraction: 1.461
Molar Refractivity: 106.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 6.56
ACD/LogD (pH 5.5): 6.30
ACD/BCF (pH 5.5): 36092.38
ACD/KOC (pH 5.5): 63647.52
ACD/LogD (pH 7.4): 6.30
ACD/BCF (pH 7.4): 36091.90
ACD/KOC (pH 7.4): 63646.68
Polar Surface Area: 82 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 388.1±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) =  5.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.67E-009  (Modified Grain method)
    Subcooled liquid VP: 1.94E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.05634
       log Kow used: 5.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0869 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.205E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.65  (KowWin est)
  Log Kaw used:  -8.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0470
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6596  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0705  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0909
   Biowin6 (MITI Non-Linear Model):   0.9621
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0205
 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):  2.59E-005 Pa (1.94E-007 mm Hg)
  Log Koa (Koawin est  ): 13.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.116 
       Octanol/air (Koa) model:  18.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.807 
       Mackay model           :  0.903 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.3719 E-12 cm3/molecule-sec
      Half-Life =     0.439 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.266 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.855 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8924
      Log Koc:  3.951 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.250E-004  L/mol-sec
  Kb Half-Life at pH 8:      51.673  years  
  Kb Half-Life at pH 7:     516.728  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.650 (BCF = 446.6)
       log Kow used: 5.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.821E+006  hours   (3.259E+005 days)
    Half-Life from Model Lake : 8.532E+007  hours   (3.555E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              89.90  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.15  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       0.00436         10.5         1000       
   Water     4.71            900          1000       
   Soil      55.6            1.8e+003     1000       
   Sediment  39.7            8.1e+003     0          
     Persistence Time: 2.92e+003 hr

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