ChemSpider 2D Image | [2,4-Bis(benzyloxy)phenyl]acetic acid | C22H20O4

[2,4-Bis(benzyloxy)phenyl]acetic acid

  • Molecular FormulaC22H20O4
  • Average mass348.392 Da
  • Monoisotopic mass348.136169 Da
  • ChemSpider ID4207000

More details:

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

[2,4-Bis(benzyloxy)phenyl]acetic acid [ACD/IUPAC Name]
[2,4-Bis(benzyloxy)phenyl]essigsäure [German] [ACD/IUPAC Name]
2-[2,4-Bis(benzyloxy)phenyl]acetic Acid
66056-40-4 [RN]
Acide [2,4-bis(benzyloxy)phényl]acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, 2,4-bis(phenylmethoxy)- [ACD/Index Name]
2-(2,4-bis(benzyloxy)phenyl)acetic acid
2-[2,4-Bis(benzyloxy)phenyl]acetic Acid?
CS-11570
MFCD01215180 [MDL number]
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 539.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.9±3.0 kJ/mol
    Flash Point: 189.9±22.2 °C
    Index of Refraction: 1.613
    Molar Refractivity: 99.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.53
    ACD/LogD (pH 5.5): 4.07
    ACD/BCF (pH 5.5): 371.10
    ACD/KOC (pH 5.5): 1072.03
    ACD/LogD (pH 7.4): 2.29
    ACD/BCF (pH 7.4): 6.07
    ACD/KOC (pH 7.4): 17.54
    Polar Surface Area: 56 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 50.5±3.0 dyne/cm
    Molar Volume: 286.3±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) =  5.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.65E-010  (Modified Grain method)
    Subcooled liquid VP: 3.43E-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):  0.8351
       log Kow used: 5.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.049087 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.004E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.01  (KowWin est)
  Log Kaw used:  -10.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2290
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6468  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8261  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1870
   Biowin6 (MITI Non-Linear Model):   0.0715
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4382
 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):  4.57E-006 Pa (3.43E-008 mm Hg)
  Log Koa (Koawin est  ): 15.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.656 
       Octanol/air (Koa) model:  608 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.6153 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.604 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.191E+004
      Log Koc:  4.341 

 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: 5.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.082E+009  hours   (4.508E+007 days)
    Half-Life from Model Lake :  1.18E+010  hours   (4.918E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              78.02  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.34  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       0.000224        1.21         1000       
   Water     8.11            900          1000       
   Soil      72.9            1.8e+003     1000       
   Sediment  19              8.1e+003     0          
     Persistence Time: 2.24e+003 hr

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