ChemSpider 2D Image | 3-(Phenoxymethyl)benzoic acid | C14H12O3

3-(Phenoxymethyl)benzoic acid

  • Molecular FormulaC14H12O3
  • Average mass228.243 Da
  • Monoisotopic mass228.078644 Da
  • ChemSpider ID2960350

More details:

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

3-(Phenoxymethyl)benzoesäure [German] [ACD/IUPAC Name]
3-(Phenoxymethyl)benzoic acid [ACD/IUPAC Name]
31719-75-2 [RN]
Acide 3-(phénoxyméthyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-(phenoxymethyl)- [ACD/Index Name]
[31719-75-2] [RN]
3-(PHENOXYMETHYL)BENZOICACID
4RG
MFCD00436828 [MDL number]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 409.2±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.7±3.0 kJ/mol
    Flash Point: 158.1±17.5 °C
    Index of Refraction: 1.606
    Molar Refractivity: 64.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.46
    ACD/LogD (pH 5.5): 2.52
    ACD/BCF (pH 5.5): 22.82
    ACD/KOC (pH 5.5): 133.22
    ACD/LogD (pH 7.4): 0.99
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.93
    Polar Surface Area: 47 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 50.7±3.0 dyne/cm
    Molar Volume: 186.7±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-006  (Modified Grain method)
    Subcooled liquid VP: 3.03E-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):  23.15
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8166 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 :   5.18E-010  atm-m3/mole
   Group Method:   4.77E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.062E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -7.674  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0757
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7465  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6082  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6236
   Biowin6 (MITI Non-Linear Model):   0.6594
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6316
 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):  0.00404 Pa (3.03E-005 mm Hg)
  Log Koa (Koawin est  ): 11.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000743 
       Octanol/air (Koa) model:  0.053 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0261 
       Mackay model           :  0.0561 
       Octanol/air (Koa) model:  0.809 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.0432 E-12 cm3/molecule-sec
      Half-Life =     0.368 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.419 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0411 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  414.9
      Log Koc:  2.618 

 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: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.854E+006  hours   (7.727E+004 days)
    Half-Life from Model Lake : 2.023E+007  hours   (8.429E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       0.00358         8.84         1000       
   Water     11.4            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.21            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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