ChemSpider 2D Image | 4-(oxolan-2-ylmethoxy)benzoic acid | C12H14O4

4-(oxolan-2-ylmethoxy)benzoic acid

  • Molecular FormulaC12H14O4
  • Average mass222.237 Da
  • Monoisotopic mass222.089203 Da
  • ChemSpider ID2994173

More details:

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

4-(oxolan-2-ylmethoxy)benzoic acid
4-(Tetrahydro-2-furanylmethoxy)benzoesäure [German] [ACD/IUPAC Name]
4-(Tetrahydro-2-furanylmethoxy)benzoic acid [ACD/IUPAC Name]
4-(Tetrahydro-furan-2-ylmethoxy)-benzoic acid
4-[(oxolan-2-yl)methoxy]benzoic acid
565194-75-4 [RN]
Acide 4-(tétrahydro-2-furanylméthoxy)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(tetrahydro-2-furanyl)methoxy]- [ACD/Index Name]
[565194-75-4] [RN]
1236405-02-9 [RN]
More...

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

MFCD03970016 [DBID]
BAS 11528107 [DBID]
Enamine_005419 [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: 386.7±12.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 67.1±3.0 kJ/mol
    Flash Point: 150.7±13.1 °C
    Index of Refraction: 1.550
    Molar Refractivity: 57.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.79
    ACD/LogD (pH 5.5): 1.03
    ACD/BCF (pH 5.5): 1.95
    ACD/KOC (pH 5.5): 27.25
    ACD/LogD (pH 7.4): -0.61
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 56 Å2
    Polarizability: 23.0±0.5 10-24cm3
    Surface Tension: 50.0±3.0 dyne/cm
    Molar Volume: 181.7±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.83E-006  (Modified Grain method)
    Subcooled liquid VP: 8.59E-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):  256.7
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  440.56 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 :   9.75E-012  atm-m3/mole
   Group Method:   2.87E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.006E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -9.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.879
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6032
   Biowin2 (Non-Linear Model)     :   0.7492
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7291  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6022  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7786
   Biowin6 (MITI Non-Linear Model):   0.7791
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3461
 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):  0.0115 Pa (8.59E-005 mm Hg)
  Log Koa (Koawin est  ): 11.879
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000262 
       Octanol/air (Koa) model:  0.186 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00937 
       Mackay model           :  0.0205 
       Octanol/air (Koa) model:  0.937 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.9112 E-12 cm3/molecule-sec
      Half-Life =     0.306 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.677 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0149 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.24
      Log Koc:  1.088 

 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: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  9.75E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.952E+007  hours   (3.73E+006 days)
    Half-Life from Model Lake : 9.766E+008  hours   (4.069E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       8.19e-005       7.35         1000       
   Water     16.2            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  0.128           8.1e+003     0          
     Persistence Time: 1.64e+003 hr

    Click to predict properties on the Chemicalize site


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