ChemSpider 2D Image | Methyl 4-[(2-oxohexadecanoyl)amino]butanoate | C21H39NO4

Methyl 4-[(2-oxohexadecanoyl)amino]butanoate

  • Molecular FormulaC21H39NO4
  • Average mass369.539 Da
  • Monoisotopic mass369.287903 Da
  • ChemSpider ID9535615

More details:

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

4-[(2-Oxohexadecanoyl)amino]butanoate de méthyle [French] [ACD/IUPAC Name]
Butanoic acid, 4-[(1,2-dioxohexadecyl)amino]-, methyl ester [ACD/Index Name]
Methyl 4-[(2-oxohexadecanoyl)amino]butanoate [ACD/IUPAC Name]
Methyl-4-[(2-oxohexadecanoyl)amino]butanoat [German] [ACD/IUPAC Name]
4-(2-Oxo-hexadecanoylamino)-butyric acid methyl ester
600142-99-2 [RN]
METHYL 4-(2-OXOHEXADECANAMIDO)BUTANOATE

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

Density: 1.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.461
Molar Refractivity: 104.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 6.28
ACD/LogD (pH 5.5): 6.52
ACD/BCF (pH 5.5): 53272.71
ACD/KOC (pH 5.5): 84103.53
ACD/LogD (pH 7.4): 6.52
ACD/BCF (pH 7.4): 53271.60
ACD/KOC (pH 7.4): 84101.77
Polar Surface Area: 72 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 35.3±3.0 dyne/cm
Molar Volume: 381.7±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.22E-010  (Modified Grain method)
    Subcooled liquid VP: 4.61E-008 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):  0.3199
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18638 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.934E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -9.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.056
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0644
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7669  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0180  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8746
   Biowin6 (MITI Non-Linear Model):   0.8909
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3790
 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):  6.15E-006 Pa (4.61E-008 mm Hg)
  Log Koa (Koawin est  ): 14.056
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.488 
       Octanol/air (Koa) model:  27.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.946 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.9855 E-12 cm3/molecule-sec
      Half-Life =     0.324 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.891 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3138
      Log Koc:  3.497 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.634E-002  L/mol-sec
  Kb Half-Life at pH 8:     120.916  days   
  Kb Half-Life at pH 7:       3.310  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.058 (BCF = 114.4)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.905E+007  hours   (2.877E+006 days)
    Half-Life from Model Lake : 7.533E+008  hours   (3.139E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       0.00684         7.78         1000       
   Water     13.4            360          1000       
   Soil      74.8            720          1000       
   Sediment  11.8            3.24e+003    0          
     Persistence Time: 872 hr

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