ChemSpider 2D Image | 3-(5-p-Tolyl-furan-2-yl)propionic acid | C14H14O3

3-(5-p-Tolyl-furan-2-yl)propionic acid

  • Molecular FormulaC14H14O3
  • Average mass230.259 Da
  • Monoisotopic mass230.094299 Da
  • ChemSpider ID697720

More details:

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

23589-06-2 [RN]
2-Furanpropanoic acid, 5-(4-methylphenyl)- [ACD/Index Name]
3-(5-(p-tolyl)furan-2-yl)propanoic acid
3-(5-p-Tolyl-furan-2-yl)propionic acid
3-[5-(4-Methylphenyl)-2-furyl]propanoic acid [ACD/IUPAC Name]
3-[5-(4-Methylphenyl)-2-furyl]propansäure [German] [ACD/IUPAC Name]
3-[5-(4-methylphenyl)furan-2-yl]propanoic acid
Acide 3-[5-(4-méthylphényl)-2-furyl]propanoïque [French] [ACD/IUPAC Name]
[23589-06-2] [RN]
2-Furanpropanoicacid, 5-(4-methylphenyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD03110272 [DBID]
BAS 03633756 [DBID]
CCRIS 4693 [DBID]
ChemDiv3_005237 [DBID]
EU-0048732 [DBID]
MLS000123152 [DBID]
SMR000123734 [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: 377.2±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.9±3.0 kJ/mol
    Flash Point: 181.9±25.1 °C
    Index of Refraction: 1.558
    Molar Refractivity: 63.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.25
    ACD/LogD (pH 5.5): 2.18
    ACD/BCF (pH 5.5): 14.81
    ACD/KOC (pH 5.5): 120.14
    ACD/LogD (pH 7.4): 0.37
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.89
    Polar Surface Area: 50 Å2
    Polarizability: 25.3±0.5 10-24cm3
    Surface Tension: 44.4±3.0 dyne/cm
    Molar Volume: 197.7±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-006  (Modified Grain method)
    Subcooled liquid VP: 2.29E-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):  30.86
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.787 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 :   4.96E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.453E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -6.693  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.663
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8200
   Biowin2 (Non-Linear Model)     :   0.8229
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9052  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7640  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2928
   Biowin6 (MITI Non-Linear Model):   0.1605
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0173
 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):  0.00305 Pa (2.29E-005 mm Hg)
  Log Koa (Koawin est  ): 10.663
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000983 
       Octanol/air (Koa) model:  0.0113 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0343 
       Mackay model           :  0.0729 
       Octanol/air (Koa) model:  0.475 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.5374 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.387 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0536 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1602
      Log Koc:  3.205 

 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: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  4.96E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.791E+005  hours   (7464 days)
    Half-Life from Model Lake : 1.954E+006  hours   (8.143E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       0.0662          2.77         1000       
   Water     17.7            360          1000       
   Soil      80.1            720          1000       
   Sediment  2.11            3.24e+003    0          
     Persistence Time: 682 hr

    Click to predict properties on the Chemicalize site


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