ChemSpider 2D Image | 2,5-Bis(benzyloxy)benzoic acid | C21H18O4

2,5-Bis(benzyloxy)benzoic acid

  • Molecular FormulaC21H18O4
  • Average mass334.365 Da
  • Monoisotopic mass334.120514 Da
  • ChemSpider ID8839785

More details:

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

2,5-Bis(benzyloxy)benzoesäure [German] [ACD/IUPAC Name]
2,5-Bis(benzyloxy)benzoic acid [ACD/IUPAC Name]
2,5-Bis-benzyloxy-benzoic acid
67127-91-7 [RN]
Acide 2,5-bis(benzyloxy)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2,5-bis(phenylmethoxy)- [ACD/Index Name]
[67127-91-7] [RN]
2,5-bis(phenylmethoxy)benzoic acid
2,5-Bisbenzyloxybenzoic acid
2,5-bis-benzyloxy-benzoicacid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 531.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.9±3.0 kJ/mol
    Flash Point: 189.9±20.8 °C
    Index of Refraction: 1.622
    Molar Refractivity: 95.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.98
    ACD/LogD (pH 5.5): 3.19
    ACD/BCF (pH 5.5): 47.78
    ACD/KOC (pH 5.5): 137.30
    ACD/LogD (pH 7.4): 2.22
    ACD/BCF (pH 7.4): 5.13
    ACD/KOC (pH 7.4): 14.75
    Polar Surface Area: 56 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 51.5±3.0 dyne/cm
    Molar Volume: 271.4±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) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.29E-010  (Modified Grain method)
    Subcooled liquid VP: 6.73E-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):  0.3332
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.055261 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 :   2.47E-012  atm-m3/mole
   Group Method:   4.99E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.095E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -9.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.106
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2852
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4759  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5371  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4802
   Biowin6 (MITI Non-Linear Model):   0.3264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6388
 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):  8.97E-006 Pa (6.73E-008 mm Hg)
  Log Koa (Koawin est  ): 15.106
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.334 
       Octanol/air (Koa) model:  313 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.924 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.4924 E-12 cm3/molecule-sec
      Half-Life =     0.375 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.505 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.213E+004
      Log Koc:  4.084 

 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: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.145E+008  hours   (8.94E+006 days)
    Half-Life from Model Lake : 2.341E+009  hours   (9.752E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              80.90  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.20  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       0.000548        9.01         1000       
   Water     7.59            900          1000       
   Soil      70.4            1.8e+003     1000       
   Sediment  22              8.1e+003     0          
     Persistence Time: 2.33e+003 hr

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