ChemSpider 2D Image | 3-(2-Furyl)-3-(2-methoxyphenyl)propanoic acid | C14H14O4

3-(2-Furyl)-3-(2-methoxyphenyl)propanoic acid

  • Molecular FormulaC14H14O4
  • Average mass246.259 Da
  • Monoisotopic mass246.089203 Da
  • ChemSpider ID2195264

More details:

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

2-Furanpropanoic acid, β-(2-methoxyphenyl)- [ACD/Index Name]
3-(2-Furyl)-3-(2-methoxyphenyl)propanoic acid [ACD/IUPAC Name]
3-(2-Furyl)-3-(2-methoxyphenyl)propansäure [German] [ACD/IUPAC Name]
3-(furan-2-yl)-3-(2-methoxyphenyl)propanoic acid
400786-24-5 [RN]
Acide 3-(2-furyl)-3-(2-méthoxyphényl)propanoïque [French] [ACD/IUPAC Name]
(3R)-3-(furan-2-yl)-3-(2-methoxyphenyl)propanoic acid
3-Furan-2-yl-3-(2-methoxy-phenyl)-propionic acid
3-furan-2-yl-3-(2-methoxy-phenyl)-propionicacid
AC1MFMUT
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 07246634 [DBID]
EU-0076501 [DBID]
TimTec1_007840 [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: 361.1±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 64.0±3.0 kJ/mol
    Flash Point: 172.2±26.5 °C
    Index of Refraction: 1.554
    Molar Refractivity: 65.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.46
    ACD/LogD (pH 5.5): 1.73
    ACD/BCF (pH 5.5): 6.62
    ACD/KOC (pH 5.5): 65.86
    ACD/LogD (pH 7.4): -0.07
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.04
    Polar Surface Area: 60 Å2
    Polarizability: 25.9±0.5 10-24cm3
    Surface Tension: 45.2±3.0 dyne/cm
    Molar Volume: 204.0±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-006  (Modified Grain method)
    Subcooled liquid VP: 3.77E-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):  81.49
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  106.76 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 :   2.80E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.109E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -7.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8896
   Biowin2 (Non-Linear Model)     :   0.9517
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8866  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8866  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4535
   Biowin6 (MITI Non-Linear Model):   0.3603
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3979
 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):  0.00503 Pa (3.77E-005 mm Hg)
  Log Koa (Koawin est  ): 11.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000597 
       Octanol/air (Koa) model:  0.0502 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0211 
       Mackay model           :  0.0456 
       Octanol/air (Koa) model:  0.801 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.5596 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.014 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0333 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  733.6
      Log Koc:  2.865 

 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: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.281E+006  hours   (1.367E+005 days)
    Half-Life from Model Lake :  3.58E+007  hours   (1.492E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       0.00488         2.03         1000       
   Water     16.5            360          1000       
   Soil      82.9            720          1000       
   Sediment  0.563           3.24e+003    0          
     Persistence Time: 770 hr

    Click to predict properties on the Chemicalize site


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