Found 19 results

Search term: MF = 'C_{27}H_{50}N_{2}O_{4}'
ChemSpider 2D Image | 1-(4-Morpholinyl)-3-(2-oxo-1-pyrrolidinyl)-2-propanyl palmitate | C27H50N2O4

1-(4-Morpholinyl)-3-(2-oxo-1-pyrrolidinyl)-2-propanyl palmitate

  • Molecular FormulaC27H50N2O4
  • Average mass466.697 Da
  • Monoisotopic mass466.377045 Da
  • ChemSpider ID2819446

More details:

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

1-(4-Morpholinyl)-3-(2-oxo-1-pyrrolidinyl)-2-propanyl palmitate [ACD/IUPAC Name]
1-(4-Morpholinyl)-3-(2-oxo-1-pyrrolidinyl)-2-propanylpalmitat [German] [ACD/IUPAC Name]
Hexadecanoic acid, 2-(4-morpholinyl)-1-[(2-oxo-1-pyrrolidinyl)methyl]ethyl ester [ACD/Index Name]
Palmitate de 1-(4-morpholinyl)-3-(2-oxo-1-pyrrolidinyl)-2-propanyle [French] [ACD/IUPAC Name]
1-morpholino-3-(2-oxopyrrolidin-1-yl)propan-2-yl palmitate
2-(4-morpholinyl)-1-[(2-oxo-1-pyrrolidinyl)methyl]ethyl palmitate
499187-47-2 [RN]
LJZBSFOCNWBHGZ-UHFFFAOYSA-N

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

AE-848/32307049 [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: 592.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.3±3.0 kJ/mol
    Flash Point: 312.0±30.1 °C
    Index of Refraction: 1.489
    Molar Refractivity: 133.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 20
    #Rule of 5 Violations: 1
    ACD/LogP: 7.42
    ACD/LogD (pH 5.5): 6.91
    ACD/BCF (pH 5.5): 78191.98
    ACD/KOC (pH 5.5): 78609.56
    ACD/LogD (pH 7.4): 7.42
    ACD/BCF (pH 7.4): 253233.72
    ACD/KOC (pH 7.4): 254586.09
    Polar Surface Area: 59 Å2
    Polarizability: 53.0±0.5 10-24cm3
    Surface Tension: 38.7±3.0 dyne/cm
    Molar Volume: 462.9±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) =  6.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.37E-012  (Modified Grain method)
    Subcooled liquid VP: 1.4E-009 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):  0.008151
       log Kow used: 6.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49738 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 :   2.38E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.553E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.04  (KowWin est)
  Log Kaw used:  -12.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4655
   Biowin2 (Non-Linear Model)     :   0.3416
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2887  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5801  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5892
   Biowin6 (MITI Non-Linear Model):   0.4712
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8795
 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):  1.87E-007 Pa (1.4E-009 mm Hg)
  Log Koa (Koawin est  ): 18.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.1 
       Octanol/air (Koa) model:  2.77E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.9714 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.676E+005
      Log Koc:  5.224 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.141E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.026  years  
  Kb Half-Life at pH 7:      10.259  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.449 (BCF = 281.2)
       log Kow used: 6.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.314E+010  hours   (2.214E+009 days)
    Half-Life from Model Lake : 5.798E+011  hours   (2.416E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.32  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.55  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       9.4e-005        1.28         1000       
   Water     3.15            900          1000       
   Soil      48              1.8e+003     1000       
   Sediment  48.9            8.1e+003     0          
     Persistence Time: 3.42e+003 hr

    Click to predict properties on the Chemicalize site


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