ChemSpider 2D Image | 2-Methylundecyl 4-morpholinylacetate | C18H35NO3

2-Methylundecyl 4-morpholinylacetate

  • Molecular FormulaC18H35NO3
  • Average mass313.475 Da
  • Monoisotopic mass313.261688 Da
  • ChemSpider ID2936748

More details:

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

2-Methylundecyl 4-morpholinylacetate [ACD/IUPAC Name]
2-Methylundecyl-4-morpholinylacetat [German] [ACD/IUPAC Name]
4-Morpholineacetic acid, 2-methylundecyl ester [ACD/Index Name]
4-Morpholinylacétate de 2-méthylundécyle [French] [ACD/IUPAC Name]
2-methylundecyl 2-morpholin-4-ylacetate
2-Methylundecyl morpholin-4-ylacetate
459187-46-3 [RN]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 394.5±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.5±3.0 kJ/mol
    Flash Point: 192.4±23.7 °C
    Index of Refraction: 1.462
    Molar Refractivity: 90.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 1
    ACD/LogP: 5.77
    ACD/LogD (pH 5.5): 5.34
    ACD/BCF (pH 5.5): 6436.25
    ACD/KOC (pH 5.5): 17502.95
    ACD/LogD (pH 7.4): 5.43
    ACD/BCF (pH 7.4): 7840.23
    ACD/KOC (pH 7.4): 21320.99
    Polar Surface Area: 39 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 33.9±3.0 dyne/cm
    Molar Volume: 328.1±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.93E-006  (Modified Grain method)
    Subcooled liquid VP: 5.13E-005 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):  14.36
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.603 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 :   2.68E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.703E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -4.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3283
   Biowin2 (Non-Linear Model)     :   0.2365
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6815  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5957  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5631
   Biowin6 (MITI Non-Linear Model):   0.5387
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1870
 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):  0.00684 Pa (5.13E-005 mm Hg)
  Log Koa (Koawin est  ): 9.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000439 
       Octanol/air (Koa) model:  0.000741 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0156 
       Mackay model           :  0.0339 
       Octanol/air (Koa) model:  0.056 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.6596 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.804 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0247 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2384
      Log Koc:  3.377 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.130E-001  L/mol-sec
  Kb Half-Life at pH 8:      25.632  days   
  Kb Half-Life at pH 7:     256.320  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.781 (BCF = 60.42)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3870  hours   (161.2 days)
    Half-Life from Model Lake : 4.236E+004  hours   (1765 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0614          1.61         1000       
   Water     15              900          1000       
   Soil      73.2            1.8e+003     1000       
   Sediment  11.8            8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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