ChemSpider 2D Image | [3,4-Bis(benzyloxy)phenyl]acetic acid | C22H20O4

[3,4-Bis(benzyloxy)phenyl]acetic acid

  • Molecular FormulaC22H20O4
  • Average mass348.392 Da
  • Monoisotopic mass348.136169 Da
  • ChemSpider ID488385

More details:






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

[3,4-Bis(benzyloxy)phenyl]acetic acid [ACD/IUPAC Name]
[3,4-Bis(benzyloxy)phenyl]essigsäure [German] [ACD/IUPAC Name]
Acide [3,4-bis(benzyloxy)phényl]acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, 3,4-bis(phenylmethoxy)- [ACD/Index Name]
1699-61-2 [RN]
2-(3,4-bis(benzyloxy)phenyl)acetic acid
2-(3,4-bis(benzyloxy)phenyl)aceticacid
2-[3,4-bis(phenylmethoxy)phenyl]acetic acid
3,4-Benzyloxyphenylacetic acid
3,4-dibenzyloxyphenylacetic acid
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 533.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.2±3.0 kJ/mol
Flash Point: 187.4±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: 4.55
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 93.68
ACD/KOC (pH 5.5): 411.23
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 1.51
ACD/KOC (pH 7.4): 6.65
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) =  4.49

 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):  2.307
       log Kow used: 4.49 (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]:  7.253E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -10.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.874
      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  ): 14.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.656 
       Octanol/air (Koa) model:  184 
   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 =  53.1586 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.415 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.49 (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:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       0.000255        4.83         1000       
   Water     10              900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  7.36            8.1e+003     0          
     Persistence Time: 1.98e+003 hr




                    

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