ChemSpider 2D Image | 4-[(2-Chlorophenoxy)methyl]-5-methyl-2-furoic acid | C13H11ClO4

4-[(2-Chlorophenoxy)methyl]-5-methyl-2-furoic acid

  • Molecular FormulaC13H11ClO4
  • Average mass266.677 Da
  • Monoisotopic mass266.034576 Da
  • ChemSpider ID766312

More details:

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

2-Furancarboxylic acid, 4-[(2-chlorophenoxy)methyl]-5-methyl- [ACD/Index Name]
339253-95-1 [RN]
4-(2-CHLOROPHENOXYMETHYL)-5-METHYLFURAN-2-CARBOXYLIC ACID
4-[(2-Chlorophenoxy)methyl]-5-methyl-2-furoic acid [ACD/IUPAC Name]
4-[(2-chlorophenoxy)methyl]-5-methylfuran-2-carboxylic acid
4-[(2-Chlorphenoxy)methyl]-5-methyl-2-furoesäure [German] [ACD/IUPAC Name]
Acide 4-[(2-chlorophénoxy)méthyl]-5-méthyl-2-furoïque [French] [ACD/IUPAC Name]
4-((2-Chlorophenoxy)methyl)-5-methylfuran-2-carboxylic acid
4-(2-Chloro-phenoxymethyl)-5-methyl-furan-2-carboxylic acid
AC1LGVJ0
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000062137 [DBID]
SMR000070411 [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: 422.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.3±3.0 kJ/mol
    Flash Point: 209.1±28.7 °C
    Index of Refraction: 1.586
    Molar Refractivity: 66.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.21
    ACD/LogD (pH 5.5): 1.41
    ACD/BCF (pH 5.5): 2.18
    ACD/KOC (pH 5.5): 15.36
    ACD/LogD (pH 7.4): 0.42
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.56
    Polar Surface Area: 60 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 50.0±3.0 dyne/cm
    Molar Volume: 197.7±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.5E-007  (Modified Grain method)
    Subcooled liquid VP: 1.73E-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):  7.661
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7288 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 :   4.23E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.351E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -7.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8016
   Biowin2 (Non-Linear Model)     :   0.9209
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3581  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3140  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5240
   Biowin6 (MITI Non-Linear Model):   0.3012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0211
 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):  0.00231 Pa (1.73E-005 mm Hg)
  Log Koa (Koawin est  ): 11.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0013 
       Octanol/air (Koa) model:  0.136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0449 
       Mackay model           :  0.0942 
       Octanol/air (Koa) model:  0.916 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.2874 E-12 cm3/molecule-sec
      Half-Life =     0.231 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.773 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0696 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  614.9
      Log Koc:  2.789 

 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: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  4.23E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.26E+006  hours   (9.418E+004 days)
    Half-Life from Model Lake : 2.466E+007  hours   (1.027E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       0.00318         5.55         1000       
   Water     11.1            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  2.49            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

    Click to predict properties on the Chemicalize site


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