ChemSpider 2D Image | 5-(2-Chlorophenyl)-2-furoic acid | C11H7ClO3

5-(2-Chlorophenyl)-2-furoic acid

  • Molecular FormulaC11H7ClO3
  • Average mass222.624 Da
  • Monoisotopic mass222.008377 Da
  • ChemSpider ID686141

More details:

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

2-Furancarboxylic acid, 5-(2-chlorophenyl)- [ACD/Index Name]
41019-43-6 [RN]
5-(2-Chlorophenyl)-2-furoic acid [ACD/IUPAC Name]
5-(2-chlorophenyl)furan-2-carboxylic acid
5-(2-Chlorphenyl)-2-furoesäure [German] [ACD/IUPAC Name]
Acide 5-(2-chlorophényl)-2-furoïque [French] [ACD/IUPAC Name]
MFCD02625435 [MDL number]
[41019-43-6] [RN]
1-((2R,3R,4R,5R)-5-((bis(4-Methoxyphenyl)(phenyl)Methoxy)Methyl)-4-hydroxy-3-Methoxytetrahydrofuran-2-yl)-5-MethylpyriMidine-2,4(1H,3H)-dione
41287-71-2 [RN]
More...

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

BAS 03847372 [DBID]
MLS000058465 [DBID]
SMR000067914 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 376.3±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.8±3.0 kJ/mol
    Flash Point: 181.4±25.1 °C
    Index of Refraction: 1.594
    Molar Refractivity: 55.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.09
    ACD/LogD (pH 5.5): 0.67
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.33
    ACD/LogD (pH 7.4): -0.03
    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: 50.9±3.0 dyne/cm
    Molar Volume: 162.0±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.43E-006  (Modified Grain method)
    Subcooled liquid VP: 5.58E-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):  41.22
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.781 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 :   6.16E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.148E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -6.599  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.999
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6360
   Biowin2 (Non-Linear Model)     :   0.5632
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5885  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3689  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4823
   Biowin6 (MITI Non-Linear Model):   0.2779
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1268
 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):  0.00744 Pa (5.58E-005 mm Hg)
  Log Koa (Koawin est  ): 9.999
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000403 
       Octanol/air (Koa) model:  0.00245 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0144 
       Mackay model           :  0.0313 
       Octanol/air (Koa) model:  0.164 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.7034 E-12 cm3/molecule-sec
      Half-Life =     0.517 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.200 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0228 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  490.7
      Log Koc:  2.691 

 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: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  6.16E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.418E+005  hours   (5909 days)
    Half-Life from Model Lake : 1.547E+006  hours   (6.447E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       0.0421          12.4         1000       
   Water     12.3            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.707           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

    Click to predict properties on the Chemicalize site


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