ChemSpider 2D Image | 2-(4-Hydroxyphenyl)ethyl heptadecanoate | C25H42O3

2-(4-Hydroxyphenyl)ethyl heptadecanoate

  • Molecular FormulaC25H42O3
  • Average mass390.599 Da
  • Monoisotopic mass390.313385 Da
  • ChemSpider ID422565

More details:

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

2-(4-Hydroxyphenyl)ethyl heptadecanoate [ACD/IUPAC Name]
2-(4-Hydroxyphenyl)ethyl-heptadecanoat [German] [ACD/IUPAC Name]
Heptadécanoate de 2-(4-hydroxyphényl)éthyle [French] [ACD/IUPAC Name]
Heptadecanoic acid, 2-(4-hydroxyphenyl)ethyl ester [ACD/Index Name]
2-(4'-Hydroxyphenyl)-ethyl heptadecanoate

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

AIDS097043 [DBID]
AIDS-097043 [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: 504.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 188.6±15.9 °C
Index of Refraction: 1.496
Molar Refractivity: 118.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 9.53
ACD/LogD (pH 5.5): 9.39
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 3057173.50
ACD/LogD (pH 7.4): 9.39
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 3047889.75
Polar Surface Area: 47 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 404.8±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) =  9.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.93E-010  (Modified Grain method)
    Subcooled liquid VP: 2.66E-008 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):  0.0001114
       log Kow used: 9.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00015869 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-007  atm-m3/mole
   Group Method:   7.22E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.736E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.46  (KowWin est)
  Log Kaw used:  -5.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0147
   Biowin2 (Non-Linear Model)     :   0.9924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7560  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7534  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7263
   Biowin6 (MITI Non-Linear Model):   0.8071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6037
 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):  3.55E-006 Pa (2.66E-008 mm Hg)
  Log Koa (Koawin est  ): 14.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.846 
       Octanol/air (Koa) model:  126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.7720 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.013 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.068E+006
      Log Koc:  6.609 

 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: 9.46 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.603E+004  hours   (667.9 days)
    Half-Life from Model Lake :  1.75E+005  hours   (7293 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  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       0.121           4.02         1000       
   Water     3.63            360          1000       
   Soil      30.1            720          1000       
   Sediment  66.1            3.24e+003    0          
     Persistence Time: 1.3e+003 hr

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