ChemSpider 2D Image | [4-(3-Benzyl-4-hydroxybenzyl)-3,5-dimethylphenoxy]acetic acid | C24H24O4

[4-(3-Benzyl-4-hydroxybenzyl)-3,5-dimethylphenoxy]acetic acid

  • Molecular FormulaC24H24O4
  • Average mass376.445 Da
  • Monoisotopic mass376.167450 Da
  • ChemSpider ID394946

More details:

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

[4-(3-Benzyl-4-hydroxybenzyl)-3,5-dimethylphenoxy]acetic acid [ACD/IUPAC Name]
[4-(3-Benzyl-4-hydroxybenzyl)-3,5-dimethylphenoxy]essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[4-[[4-hydroxy-3-(phenylmethyl)phenyl]methyl]-3,5-dimethylphenoxy]- [ACD/Index Name]
Acide [4-(3-benzyl-4-hydroxybenzyl)-3,5-diméthylphénoxy]acétique [French] [ACD/IUPAC Name]
2-{4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy}acetic acid
4-[(3-benzyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxyacetic acid
ACETIC ACID,[4-[[4-HYDROXY-3-(PHENYLMETHYL)PHENYL]METHYL]-3,5-DIMETHYLPHENOXY]-
G24

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

GC-24 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 581.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.4±3.0 kJ/mol
Flash Point: 200.6±22.2 °C
Index of Refraction: 1.612
Molar Refractivity: 109.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.50
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 24.85
ACD/KOC (pH 5.5): 78.82
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 1.12
ACD/KOC (pH 7.4): 3.54
Polar Surface Area: 67 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 314.4±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) =  5.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-012  (Modified Grain method)
    Subcooled liquid VP: 2.44E-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):  0.311
       log Kow used: 5.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.085038 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-014  atm-m3/mole
   Group Method:   3.38E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.278E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.99  (KowWin est)
  Log Kaw used:  -12.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.151
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2355
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4527  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5378  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1359
   Biowin6 (MITI Non-Linear Model):   0.0323
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4157
 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):  3.25E-008 Pa (2.44E-010 mm Hg)
  Log Koa (Koawin est  ): 18.151
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  92.2 
       Octanol/air (Koa) model:  3.48E+005 
   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 = 207.0730 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.620 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.312E+005
      Log Koc:  5.364 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.750 (BCF = 5.623)
       log Kow used: 5.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.722E+010  hours   (2.801E+009 days)
    Half-Life from Model Lake : 7.333E+011  hours   (3.055E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.34  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       0.000378        1.24         1000       
   Water     3.31            900          1000       
   Soil      48.6            1.8e+003     1000       
   Sediment  48.1            8.1e+003     0          
     Persistence Time: 3.35e+003 hr

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