ChemSpider 2D Image | MFCD00016472 | C15H22O3

MFCD00016472

  • Molecular FormulaC15H22O3
  • Average mass250.333 Da
  • Monoisotopic mass250.156891 Da
  • ChemSpider ID96640

More details:

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

225-925-9 [EINECS]
2-Ethylhexyl 4-hydroxybenzoate [ACD/IUPAC Name]
2-Ethylhexyl p-hydroxybenzoate
2-Ethylhexyl-4-hydroxybenzoat [German] [ACD/IUPAC Name]
4-Hydroxybenzoate de 2-éthylhexyle [French] [ACD/IUPAC Name]
4-Hydroxybenzoic acid n-octyl ester
5153-25-3 [RN]
Benzoic acid, 4-hydroxy-, 2-ethylhexyl ester [ACD/Index Name]
MFCD00016472
p-Hydroxybenzoic acid 2-ethylhexyl ester
More...

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

0XG05SSB3G [DBID]
UNII:0XG05SSB3G [DBID]
AI3-03405 [DBID]
C14716 [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: 362.6±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: 144.6±13.2 °C
Index of Refraction: 1.510
Molar Refractivity: 72.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 4.84
ACD/BCF (pH 5.5): 2812.93
ACD/KOC (pH 5.5): 10238.98
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 2432.88
ACD/KOC (pH 7.4): 8855.61
Polar Surface Area: 47 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 241.7±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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.13E-006  (Modified Grain method)
    Subcooled liquid VP: 4.75E-005 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):  2.365
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0409 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-008  atm-m3/mole
   Group Method:   2.87E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.931E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -5.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0268
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1409  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0243  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6054
   Biowin6 (MITI Non-Linear Model):   0.6900
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1942
 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):  0.00633 Pa (4.75E-005 mm Hg)
  Log Koa (Koawin est  ): 11.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000474 
       Octanol/air (Koa) model:  0.0525 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0168 
       Mackay model           :  0.0365 
       Octanol/air (Koa) model:  0.808 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.8201 E-12 cm3/molecule-sec
      Half-Life =     0.490 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.882 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0267 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8387
      Log Koc:  3.924 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.277E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.702  years  
  Kb Half-Life at pH 7:      67.018  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.428 (BCF = 2679)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.228E+004  hours   (1345 days)
    Half-Life from Model Lake : 3.523E+005  hours   (1.468E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              86.24  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.51  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       0.246           11.8         1000       
   Water     11.6            360          1000       
   Soil      60              720          1000       
   Sediment  28.1            3.24e+003    0          
     Persistence Time: 867 hr

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