ChemSpider 2D Image | Cyclododecyl 4-morpholinylacetate | C18H33NO3

Cyclododecyl 4-morpholinylacetate

  • Molecular FormulaC18H33NO3
  • Average mass311.460 Da
  • Monoisotopic mass311.246033 Da
  • ChemSpider ID703471

More details:

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

4-Morpholineacetic acid, cyclododecyl ester [ACD/Index Name]
4-Morpholinylacétate de cyclododécyle [French] [ACD/IUPAC Name]
Cyclododecyl 4-morpholinylacetate [ACD/IUPAC Name]
Cyclododecyl-4-morpholinylacetat [German] [ACD/IUPAC Name]
444077-38-7 [RN]
CYCLODODECYL 2-(MORPHOLIN-4-YL)ACETATE
cyclododecyl 2-morpholin-4-ylacetate
cyclododecyl 2-morpholinoacetate
cyclododecyl morpholin-4-ylacetate
Morpholin-4-yl-acetic acid cyclododecyl ester

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 420.1±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.4±3.0 kJ/mol
    Flash Point: 207.9±24.6 °C
    Index of Refraction: 1.496
    Molar Refractivity: 88.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.55
    ACD/LogD (pH 5.5): 4.94
    ACD/BCF (pH 5.5): 3173.96
    ACD/KOC (pH 5.5): 10557.46
    ACD/LogD (pH 7.4): 5.02
    ACD/BCF (pH 7.4): 3859.57
    ACD/KOC (pH 7.4): 12838.02
    Polar Surface Area: 39 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 39.7±5.0 dyne/cm
    Molar Volume: 303.7±5.0 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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-006  (Modified Grain method)
    Subcooled liquid VP: 1.84E-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):  18.41
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3382.4 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 :   1.18E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.918E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -5.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.727
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2208
   Biowin2 (Non-Linear Model)     :   0.0480
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3876  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3296  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4037
   Biowin6 (MITI Non-Linear Model):   0.2462
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0589
 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):  0.00245 Pa (1.84E-005 mm Hg)
  Log Koa (Koawin est  ): 9.727
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00122 
       Octanol/air (Koa) model:  0.00131 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0423 
       Mackay model           :  0.0891 
       Octanol/air (Koa) model:  0.0948 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.7513 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.784 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0657 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2775
      Log Koc:  3.443 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.606E-001  L/mol-sec
  Kb Half-Life at pH 8:      49.944  days   
  Kb Half-Life at pH 7:       1.367  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.695 (BCF = 495)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8758  hours   (364.9 days)
    Half-Life from Model Lake :  9.57E+004  hours   (3987 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       0.0588          1.57         1000       
   Water     15.3            900          1000       
   Soil      75.3            1.8e+003     1000       
   Sediment  9.35            8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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