ChemSpider 2D Image | 3-(5-(4-CHLOROPHENYL)-2-FURYL)PROPANOIC ACID | C13H11ClO3

3-(5-(4-CHLOROPHENYL)-2-FURYL)PROPANOIC ACID

  • Molecular FormulaC13H11ClO3
  • Average mass250.678 Da
  • Monoisotopic mass250.039673 Da
  • ChemSpider ID707287

More details:

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

23589-02-8 [RN]
2-Furanpropanoic acid, 5-(4-chlorophenyl)- [ACD/Index Name]
3-(5-(4-CHLOROPHENYL)-2-FURYL)PROPANOIC ACID
3-[5-(4-Chlorophenyl)-2-furyl]propanoic acid [ACD/IUPAC Name]
3-[5-(4-chlorophenyl)furan-2-yl]propanoic acid
3-[5-(4-chlorophenyl)-furan-2-yl]-propionic acid
3-[5-(4-Chlorphenyl)-2-furyl]propansäure [German] [ACD/IUPAC Name]
Acide 3-[5-(4-chlorophényl)-2-furyl]propanoïque [French] [ACD/IUPAC Name]
[23589-02-8] [RN]
23723-19-5 [RN]
More...

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

MFCD03110270 [DBID]
BAS 03633672 [DBID]
CCRIS 4693 [DBID]
F 1067 [DBID]
F-1067 [DBID]
MLS000122976 [DBID]
SMR000123576 [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: 392.8±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.8±3.0 kJ/mol
    Flash Point: 191.4±25.1 °C
    Index of Refraction: 1.574
    Molar Refractivity: 63.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.36
    ACD/LogD (pH 5.5): 2.24
    ACD/BCF (pH 5.5): 16.56
    ACD/KOC (pH 5.5): 129.21
    ACD/LogD (pH 7.4): 0.44
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.04
    Polar Surface Area: 50 Å2
    Polarizability: 25.3±0.5 10-24cm3
    Surface Tension: 47.8±3.0 dyne/cm
    Molar Volume: 193.4±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.9E-007  (Modified Grain method)
    Subcooled liquid VP: 1.54E-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):  19.71
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.777 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 :   3.33E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.657E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -6.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5731
   Biowin2 (Non-Linear Model)     :   0.2065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7283  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6378  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1967
   Biowin6 (MITI Non-Linear Model):   0.0590
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0478
 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):  0.00205 Pa (1.54E-005 mm Hg)
  Log Koa (Koawin est  ): 10.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00146 
       Octanol/air (Koa) model:  0.0207 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0501 
       Mackay model           :  0.105 
       Octanol/air (Koa) model:  0.624 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.8707 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.919 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0774 (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: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.784E+005  hours   (1.16E+004 days)
    Half-Life from Model Lake : 3.037E+006  hours   (1.265E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       0.0218          3.84         1000       
   Water     11.7            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  3.17            8.1e+003     0          
     Persistence Time: 1.73e+003 hr

    Click to predict properties on the Chemicalize site


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