ChemSpider 2D Image | MFCD00010155 | C23H45NO4

MFCD00010155

  • Molecular FormulaC23H45NO4
  • Average mass399.608 Da
  • Monoisotopic mass399.334869 Da
  • ChemSpider ID4349467

More details:

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

15-(2-Éthyl-3-hydroxy-4,4-diméthyl-1,3-oxazolidin-2-yl)pentadécanoate de méthyle [French] [ACD/IUPAC Name]
16-Doxyl-stearic acid methyl ester
2-Ethyl-2-(15-methoxy-15-oxopentadecyl)-4,4-dimethyl-3-oxazolidinyloxy, free radical
2-Oxazolidinepentadecanoic acid, 2-ethyl-3-hydroxy-4,4-dimethyl-, methyl ester [ACD/Index Name]
59719-53-8 [RN]
Methyl 15-(2-ethyl-3-hydroxy-4,4-dimethyl-1,3-oxazolidin-2-yl)pentadecanoate [ACD/IUPAC Name]
Methyl-15-(2-ethyl-3-hydroxy-4,4-dimethyl-1,3-oxazolidin-2-yl)pentadecanoat [German] [ACD/IUPAC Name]
MFCD00010155
2-ETHYL-2-(15-METHOXY-15-OXOPENTADECYL)-4,4-DIMETHYL-3-OXAZOLIDINYLOXY

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

Density: 1.0±0.1 g/cm3
Boiling Point: 481.1±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 81.7±6.0 kJ/mol
Flash Point: 244.7±26.8 °C
Index of Refraction: 1.468
Molar Refractivity: 115.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 6.13
ACD/LogD (pH 5.5): 5.82
ACD/BCF (pH 5.5): 15478.94
ACD/KOC (pH 5.5): 34684.15
ACD/LogD (pH 7.4): 5.82
ACD/BCF (pH 7.4): 15537.38
ACD/KOC (pH 7.4): 34815.10
Polar Surface Area: 59 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 34.4±3.0 dyne/cm
Molar Volume: 414.4±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) =  7.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-012  (Modified Grain method)
    Subcooled liquid VP: 2.04E-010 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):  0.001136
       log Kow used: 7.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.051347 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 :   1.34E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.014E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.53  (KowWin est)
  Log Kaw used:  -7.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.791
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0163
   Biowin2 (Non-Linear Model)     :   0.0042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0234  (months      )
   Biowin4 (Primary Survey Model) :   3.1835  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7663
   Biowin6 (MITI Non-Linear Model):   0.7074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0338
 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):  2.72E-008 Pa (2.04E-010 mm Hg)
  Log Koa (Koawin est  ): 14.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  110 
       Octanol/air (Koa) model:  152 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.8070 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.340 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.214E+004
      Log Koc:  4.915 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.016E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.000  days   
  Kb Half-Life at pH 7:       7.283  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.580 (BCF = 380)
       log Kow used: 7.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.734E+005  hours   (3.639E+004 days)
    Half-Life from Model Lake : 9.529E+006  hours   (3.97E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.0232          2.68         1000       
   Water     1.42            1.44e+003    1000       
   Soil      31.5            2.88e+003    1000       
   Sediment  67.1            1.3e+004     0          
     Persistence Time: 4.8e+003 hr

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