ChemSpider 2D Image | 2-(4-Hydroxyphenyl)ethyl docosanoate | C30H52O3

2-(4-Hydroxyphenyl)ethyl docosanoate

  • Molecular FormulaC30H52O3
  • Average mass460.732 Da
  • Monoisotopic mass460.391632 Da
  • ChemSpider ID422569

More details:

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

2-(4-Hydroxyphenyl)ethyl docosanoate [ACD/IUPAC Name]
2-(4-Hydroxyphenyl)ethyl-docosanoat [German] [ACD/IUPAC Name]
Docosanoate de 2-(4-hydroxyphényl)éthyle [French] [ACD/IUPAC Name]
Docosanoic acid, 2-(4-hydroxyphenyl)ethyl ester [ACD/Index Name]
125003-12-5 [RN]
2-(4'-Hydroxyphenyl)-ethyl behenate
4-Hydroxyphenethyl docosanoate

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

AIDS097047 [DBID]
AIDS-097047 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 562.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.7±3.0 kJ/mol
Flash Point: 204.6±15.9 °C
Index of Refraction: 1.492
Molar Refractivity: 141.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 1
ACD/LogP: 12.19
ACD/LogD (pH 5.5): 11.31
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 11.31
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 47 Å2
Polarizability: 56.0±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 487.3±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) =  11.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.38E-012  (Modified Grain method)
    Subcooled liquid VP: 6.85E-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):  3.242e-007
       log Kow used: 11.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6075e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.65E-007  atm-m3/mole
   Group Method:   4.06E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.006E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.91  (KowWin est)
  Log Kaw used:  -4.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9813
   Biowin2 (Non-Linear Model)     :   0.9797
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6011  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6522  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7647
   Biowin6 (MITI Non-Linear Model):   0.8255
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7336
 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):  9.13E-008 Pa (6.85E-010 mm Hg)
  Log Koa (Koawin est  ): 16.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.8 
       Octanol/air (Koa) model:  8.63E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.8372 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.812 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.682E+007
      Log Koc:  7.939 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.512E-002  L/mol-sec
  Kb Half-Life at pH 8:     228.393  days   
  Kb Half-Life at pH 7:       6.253  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 11.91 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3098  hours   (129.1 days)
    Half-Life from Model Lake : 3.397E+004  hours   (1416 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0447          3.62         1000       
   Water     1.85            900          1000       
   Soil      30              1.8e+003     1000       
   Sediment  68.1            8.1e+003     0          
     Persistence Time: 3.23e+003 hr

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