ChemSpider 2D Image | MFCD00089424 | C22H42O4

MFCD00089424

  • Molecular FormulaC22H42O4
  • Average mass370.566 Da
  • Monoisotopic mass370.308319 Da
  • ChemSpider ID100227

More details:

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

2944-11-8 [RN]
4-(Octadecyloxy)-4-oxobutanoic acid [ACD/IUPAC Name]
4-(octadecyloxy)-4-oxobutanoic acid|OCTADECYL SUCCINATE
4-(Octadecyloxy)-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-(octadécyloxy)-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, monooctadecyl ester [ACD/Index Name]
MFCD00089424
MONOSTEARYL SUCCINATE
08/11/2944
68921-49-3 [RN]
More...

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

BFH861T5BV [DBID]
UNII:BFH861T5BV [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 483.8±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 82.0±6.0 kJ/mol
Flash Point: 152.8±17.5 °C
Index of Refraction: 1.463
Molar Refractivity: 107.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 1
ACD/LogP: 8.82
ACD/LogD (pH 5.5): 7.45
ACD/BCF (pH 5.5): 147300.69
ACD/KOC (pH 5.5): 85173.23
ACD/LogD (pH 7.4): 5.65
ACD/BCF (pH 7.4): 2334.76
ACD/KOC (pH 7.4): 1350.02
Polar Surface Area: 64 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 35.9±3.0 dyne/cm
Molar Volume: 389.8±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) =  8.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-008  (Modified Grain method)
    Subcooled liquid VP: 3.77E-007 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):  0.0006778
       log Kow used: 8.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.001122 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-007  atm-m3/mole
   Group Method:   5.48E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.554E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.47  (KowWin est)
  Log Kaw used:  -5.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9264
   Biowin2 (Non-Linear Model)     :   0.9868
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1834  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1967  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0739
   Biowin6 (MITI Non-Linear Model):   0.9731
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2912
 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):  5.03E-005 Pa (3.77E-007 mm Hg)
  Log Koa (Koawin est  ): 13.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0597 
       Octanol/air (Koa) model:  8.28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.683 
       Mackay model           :  0.827 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.0877 E-12 cm3/molecule-sec
      Half-Life =     0.410 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.920 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.755 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.981E+004
      Log Koc:  4.297 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.337E-002  L/mol-sec
  Kb Half-Life at pH 8:     240.426  days   
  Kb Half-Life at pH 7:       6.583  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.000 (BCF = 10)
       log Kow used: 8.47 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.057E+004  hours   (857 days)
    Half-Life from Model Lake : 2.246E+005  hours   (9356 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.213           9.84         1000       
   Water     3.53            360          1000       
   Soil      32.3            720          1000       
   Sediment  63.9            3.24e+003    0          
     Persistence Time: 1.36e+003 hr

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