ChemSpider 2D Image | SUCCINIMIDYL MYRISTATE | C18H31NO4

SUCCINIMIDYL MYRISTATE

  • Molecular FormulaC18H31NO4
  • Average mass325.443 Da
  • Monoisotopic mass325.225311 Da
  • ChemSpider ID3438268

More details:

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

1-(Tetradecanoyloxy)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-(Tetradecanoyloxy)-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-(Tetradecanoyloxy)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
1-(Tetradecanoyloxy)pyrrolidine-2,5-dione
2,5-Dioxopyrrolidin-1-yl tetradecanoate
2,5-Pyrrolidinedione, 1-[(1-oxotetradecyl)oxy]- [ACD/Index Name]
69888-86-4 [RN]
SUCCINIMIDYL MYRISTATE
Tetradecanoic acid, 2,5-dioxo-1-pyrrolidinyl ester
(2,5-dioxopyrrolidin-1-yl) tetradecanoate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 420.2±28.0 °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±24.0 °C
    Index of Refraction: 1.489
    Molar Refractivity: 89.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 14
    #Rule of 5 Violations: 0
    ACD/LogP: 4.57
    ACD/LogD (pH 5.5): 5.23
    ACD/BCF (pH 5.5): 5531.02
    ACD/KOC (pH 5.5): 16622.34
    ACD/LogD (pH 7.4): 5.23
    ACD/BCF (pH 7.4): 5531.02
    ACD/KOC (pH 7.4): 16622.34
    Polar Surface Area: 64 Å2
    Polarizability: 35.4±0.5 10-24cm3
    Surface Tension: 41.1±5.0 dyne/cm
    Molar Volume: 309.6±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.62E-010  (Modified Grain method)
    Subcooled liquid VP: 4.89E-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):  5.375
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8452 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.90E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.477E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -5.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.153
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7010
   Biowin2 (Non-Linear Model)     :   0.5575
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7783  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6473  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3768
   Biowin6 (MITI Non-Linear Model):   0.2274
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5106
 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):  6.52E-006 Pa (4.89E-008 mm Hg)
  Log Koa (Koawin est  ): 9.153
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.46 
       Octanol/air (Koa) model:  0.000349 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.943 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  0.0272 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.2996 E-12 cm3/molecule-sec
      Half-Life =     0.312 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.742 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5347
      Log Koc:  3.728 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.203E+003  L/mol-sec
  Kb Half-Life at pH 8:       3.606  minutes
  Kb Half-Life at pH 7:      36.062  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.193 (BCF = 156)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  9.9E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.067E+004  hours   (444.6 days)
    Half-Life from Model Lake : 1.166E+005  hours   (4857 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       0.465           7.48         1000       
   Water     21.5            360          1000       
   Soil      76.4            720          1000       
   Sediment  1.63            3.24e+003    0          
     Persistence Time: 542 hr

    Click to predict properties on the Chemicalize site


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