ChemSpider 2D Image | 3-(2-Furyl)-4-phenylbutanoic acid | C14H14O3

3-(2-Furyl)-4-phenylbutanoic acid

  • Molecular FormulaC14H14O3
  • Average mass230.259 Da
  • Monoisotopic mass230.094299 Da
  • ChemSpider ID2185955

More details:

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

2-Furanpropanoic acid, β-(phenylmethyl)- [ACD/Index Name]
3-(2-Furyl)-4-phenylbutanoic acid [ACD/IUPAC Name]
3-(2-Furyl)-4-phenylbutansäure [German] [ACD/IUPAC Name]
3-(furan-2-yl)-4-phenylbutanoic acid
3-Furan-2-yl-4-phenyl-butyric acid
92190-42-6 [RN]
Acide 3-(2-furyl)-4-phénylbutanoïque [French] [ACD/IUPAC Name]
MFCD02986668 [MDL number]
(3S)-3-(furan-2-yl)-4-phenylbutanoic acid
[92190-42-6] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 07246620 [DBID]
ChemDiv2_001138 [DBID]
EU-0015464 [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: 313.9±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.6±3.0 kJ/mol
    Flash Point: 143.6±23.7 °C
    Index of Refraction: 1.567
    Molar Refractivity: 63.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.09
    ACD/LogD (pH 5.5): 1.83
    ACD/BCF (pH 5.5): 7.96
    ACD/KOC (pH 5.5): 76.46
    ACD/LogD (pH 7.4): 0.02
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.21
    Polar Surface Area: 50 Å2
    Polarizability: 25.1±0.5 10-24cm3
    Surface Tension: 47.6±3.0 dyne/cm
    Molar Volume: 194.1±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.71E-006  (Modified Grain method)
    Subcooled liquid VP: 7.32E-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):  44.47
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.606 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 :   6.28E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.253E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -6.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.370
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9480
   Biowin2 (Non-Linear Model)     :   0.9656
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9272  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7689  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2580
   Biowin6 (MITI Non-Linear Model):   0.1887
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3004
 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):  0.00976 Pa (7.32E-005 mm Hg)
  Log Koa (Koawin est  ): 10.370
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000307 
       Octanol/air (Koa) model:  0.00575 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.011 
       Mackay model           :  0.024 
       Octanol/air (Koa) model:  0.315 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.3954 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.206 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0175 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1824
      Log Koc:  3.261 

 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: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  6.28E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.415E+005  hours   (5895 days)
    Half-Life from Model Lake : 1.543E+006  hours   (6.431E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       0.0746          2.41         1000       
   Water     18.5            360          1000       
   Soil      80              720          1000       
   Sediment  1.47            3.24e+003    0          
     Persistence Time: 651 hr

    Click to predict properties on the Chemicalize site


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