ChemSpider 2D Image | 2-Hydroxy-2-{2-[(14-methylpentadecyl)oxy]-2-oxoethyl}succinic acid | C22H40O7

2-Hydroxy-2-{2-[(14-methylpentadecyl)oxy]-2-oxoethyl}succinic acid

  • Molecular FormulaC22H40O7
  • Average mass416.549 Da
  • Monoisotopic mass416.277405 Da
  • ChemSpider ID9764520

More details:

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

1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1-(14-methylpentadecyl) ester [ACD/Index Name]
2-Hydroxy-2-{2-[(14-methylpentadecyl)oxy]-2-oxoethyl}bernsteinsäure [German] [ACD/IUPAC Name]
2-Hydroxy-2-{2-[(14-methylpentadecyl)oxy]-2-oxoethyl}succinic acid [ACD/IUPAC Name]
Acide 2-hydroxy-2-{2-[(14-méthylpentadécyl)oxy]-2-oxoéthyl}succinique [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 559.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 96.8±6.0 kJ/mol
Flash Point: 181.5±23.6 °C
Index of Refraction: 1.489
Molar Refractivity: 110.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 1
ACD/LogP: 7.35
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 4.88
ACD/KOC (pH 5.5): 9.15
ACD/LogD (pH 7.4): 1.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 121 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 382.3±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) =  5.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.02E-014  (Modified Grain method)
    Subcooled liquid VP: 1.01E-011 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):  0.3167
       log Kow used: 5.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.40036 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.042E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.61  (KowWin est)
  Log Kaw used:  -11.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.727
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6849
   Biowin2 (Non-Linear Model)     :   0.6761
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9359  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0934  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9379
   Biowin6 (MITI Non-Linear Model):   0.8804
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1121
 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):  1.35E-009 Pa (1.01E-011 mm Hg)
  Log Koa (Koawin est  ): 16.727
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E+003 
       Octanol/air (Koa) model:  1.31E+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 =  26.4576 E-12 cm3/molecule-sec
      Half-Life =     0.404 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.851 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    :  2054
      Log Koc:  3.313 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.39E+009  hours   (2.663E+008 days)
    Half-Life from Model Lake : 6.971E+010  hours   (2.905E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              89.52  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.77  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       0.162           9.7          1000       
   Water     9.33            360          1000       
   Soil      54.2            720          1000       
   Sediment  36.3            3.24e+003    0          
     Persistence Time: 989 hr

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