ChemSpider 2D Image | 5-(3-Methylphenyl)-2-furoic acid | C12H10O3

5-(3-Methylphenyl)-2-furoic acid

  • Molecular FormulaC12H10O3
  • Average mass202.206 Da
  • Monoisotopic mass202.062988 Da
  • ChemSpider ID833158

More details:

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

2-Furancarboxylic acid, 5-(3-methylphenyl)- [ACD/Index Name]
400744-57-2 [RN]
5-(3-Methylphenyl)-2-furoesäure [German] [ACD/IUPAC Name]
5-(3-Methylphenyl)-2-furoic acid [ACD/IUPAC Name]
5-(M-tolyl)furan-2-carboxylic acid
Acide 5-(3-méthylphényl)-2-furoïque [French] [ACD/IUPAC Name]
MFCD04039144 [MDL number]
[400744-57-2] [RN]
1-β-D-Ribofuranosyl-1H-1,2,4-triazole-3-carboxylic Acid
5- m -Tolyl-furan-2-carboxylic acid
More...

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

CCRIS 4693 [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: 368.3±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.9±3.0 kJ/mol
    Flash Point: 176.6±24.6 °C
    Index of Refraction: 1.574
    Molar Refractivity: 54.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.07
    ACD/LogD (pH 5.5): 0.68
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.08
    ACD/LogD (pH 7.4): -0.16
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 50 Å2
    Polarizability: 21.8±0.5 10-24cm3
    Surface Tension: 46.5±3.0 dyne/cm
    Molar Volume: 166.3±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.96E-006  (Modified Grain method)
    Subcooled liquid VP: 8.24E-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):  63.82
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.362 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 :   9.17E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.319E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -6.426  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.736
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8828
   Biowin2 (Non-Linear Model)     :   0.9584
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7653  (weeks       )
   Biowin4 (Primary Survey Model) :   3.4952  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5783
   Biowin6 (MITI Non-Linear Model):   0.5402
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1573
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.011 Pa (8.24E-005 mm Hg)
  Log Koa (Koawin est  ): 9.736
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000273 
       Octanol/air (Koa) model:  0.00134 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00977 
       Mackay model           :  0.0214 
       Octanol/air (Koa) model:  0.0966 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.5506 E-12 cm3/molecule-sec
      Half-Life =     0.301 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0156 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  480.7
      Log Koc:  2.682 

 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: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  9.17E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.079E+004  hours   (3783 days)
    Half-Life from Model Lake : 9.906E+005  hours   (4.127E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.129           7.22         1000       
   Water     18              360          1000       
   Soil      81.4            720          1000       
   Sediment  0.545           3.24e+003    0          
     Persistence Time: 691 hr

    Click to predict properties on the Chemicalize site


    Advertisement