ChemSpider 2D Image | 1-stearyl estercitric acid | C24H44O7

1-stearyl estercitric acid

  • Molecular FormulaC24H44O7
  • Average mass444.602 Da
  • Monoisotopic mass444.308716 Da
  • ChemSpider ID9786768

More details:

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

Octadecyl citrate
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1-octadecyl ester [ACD/Index Name]
1-stearyl estercitric acid
2-Hydroxy-2-[2-(octadecyloxy)-2-oxoethyl]bernsteinsäure [German] [ACD/IUPAC Name]
2-Hydroxy-2-[2-(octadecyloxy)-2-oxoethyl]succinic acid [ACD/IUPAC Name]
67939-31-5 [RN]
Acide 2-hydroxy-2-[2-(octadécyloxy)-2-oxoéthyl]succinique [French] [ACD/IUPAC Name]
CITRIC ACID, 1-STEARYL ESTER
Citric acid, octadecyl ester
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, octadecyl ester
More...

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

E945AJ51FA [DBID]
UNII:E945AJ51FA [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 585.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.3±6.0 kJ/mol
Flash Point: 186.2±23.6 °C
Index of Refraction: 1.488
Molar Refractivity: 119.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 1
ACD/LogP: 8.60
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 87.46
ACD/KOC (pH 5.5): 72.27
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 9.37
ACD/KOC (pH 7.4): 7.74
Polar Surface Area: 121 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 415.0±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) =  6.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.67E-015  (Modified Grain method)
    Subcooled liquid VP: 1.16E-012 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):  0.0265
       log Kow used: 6.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021502 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.29E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.031E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.66  (KowWin est)
  Log Kaw used:  -10.871  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.531
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7799
   Biowin2 (Non-Linear Model)     :   0.8986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1723  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3220  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1024
   Biowin6 (MITI Non-Linear Model):   0.9519
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1438
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.55E-010 Pa (1.16E-012 mm Hg)
  Log Koa (Koawin est  ): 17.531
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E+004 
       Octanol/air (Koa) model:  8.34E+004 
   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 =  29.2921 E-12 cm3/molecule-sec
      Half-Life =     0.365 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.382 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    :  8337
      Log Koc:  3.921 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.446E-003  L/mol-sec
  Kb Half-Life at pH 8:      15.191  years  
  Kb Half-Life at pH 7:     151.912  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.750 (BCF = 56.23)
       log Kow used: 6.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.29E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.752E+009  hours   (1.563E+008 days)
    Half-Life from Model Lake : 4.094E+010  hours   (1.706E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.62  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.84  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       0.211           8.76         1000       
   Water     4.44            360          1000       
   Soil      34.6            720          1000       
   Sediment  60.8            3.24e+003    0          
     Persistence Time: 1.26e+003 hr

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