ChemSpider 2D Image | 5-(4-Methoxyphenyl)-2-furoic acid | C12H10O4

5-(4-Methoxyphenyl)-2-furoic acid

  • Molecular FormulaC12H10O4
  • Average mass218.205 Da
  • Monoisotopic mass218.057907 Da
  • ChemSpider ID747297

More details:

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

2-Furancarboxylic acid, 5-(4-methoxyphenyl)- [ACD/Index Name]
5-(4-methoxyphenyl)-2-furancarboxylic acid
5-(4-Methoxyphenyl)-2-furoesäure [German] [ACD/IUPAC Name]
5-(4-Methoxyphenyl)-2-furoic acid [ACD/IUPAC Name]
5-(4-methoxyphenyl)furan-2-carboxylic acid
52938-99-5 [RN]
Acide 5-(4-méthoxyphényl)-2-furoïque [French] [ACD/IUPAC Name]
MFCD03937477 [MDL number]
(2R,4S)-1-(tert-Butoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid
[52938-99-5] [RN]
More...

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

576298_ALDRICH [DBID]
CCRIS 4693 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 401.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.8±3.0 kJ/mol
Flash Point: 196.6±27.3 °C
Index of Refraction: 1.566
Molar Refractivity: 56.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.73
ACD/LogD (pH 7.4): -0.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 60 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 174.0±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-006  (Modified Grain method)
    Subcooled liquid VP: 4.24E-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):  131.8
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.685 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 :   4.91E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.797E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -7.697  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9524
   Biowin2 (Non-Linear Model)     :   0.9899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7467  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6178  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6849
   Biowin6 (MITI Non-Linear Model):   0.6757
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6275
 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):  0.00565 Pa (4.24E-005 mm Hg)
  Log Koa (Koawin est  ): 10.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000531 
       Octanol/air (Koa) model:  0.00845 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0188 
       Mackay model           :  0.0407 
       Octanol/air (Koa) model:  0.403 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.7637 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.001 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0298 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  211.3
      Log Koc:  2.325 

 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: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  4.91E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.761E+006  hours   (7.339E+004 days)
    Half-Life from Model Lake : 1.922E+007  hours   (8.007E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       0.00386         6            1000       
   Water     13.7            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.22            8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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