ChemSpider 2D Image | Methyl 5-[(3-chlorophenoxy)methyl]-2-furoate | C13H11ClO4

Methyl 5-[(3-chlorophenoxy)methyl]-2-furoate

  • Molecular FormulaC13H11ClO4
  • Average mass266.677 Da
  • Monoisotopic mass266.034576 Da
  • ChemSpider ID778689

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

2-Furancarboxylic acid, 5-[(3-chlorophenoxy)methyl]-, methyl ester [ACD/Index Name]
402601-96-1 [RN]
5-[(3-Chlorophénoxy)méthyl]-2-furoate de méthyle [French] [ACD/IUPAC Name]
METHYL 5-(3-CHLOROPHENOXYMETHYL)FURAN-2-CARBOXYLATE
Methyl 5-[(3-chlorophenoxy)methyl]-2-furoate [ACD/IUPAC Name]
methyl 5-[(3-chlorophenoxy)methyl]furan-2-carboxylate
Methyl-5-[(3-chlorphenoxy)methyl]-2-furoat [German] [ACD/IUPAC Name]
5-(3-Chloro-phenoxymethyl)-furan-2-carboxylic acid
5-(3-Chloro-phenoxymethyl)-furan-2-carboxylic acid methyl ester
AC1LHOYB
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv3_006087 [DBID]
ZINC00466043 [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: 390.2±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.0±3.0 kJ/mol
    Flash Point: 189.8±26.5 °C
    Index of Refraction: 1.555
    Molar Refractivity: 66.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.39
    ACD/LogD (pH 5.5): 4.01
    ACD/BCF (pH 5.5): 662.03
    ACD/KOC (pH 5.5): 3637.34
    ACD/LogD (pH 7.4): 4.01
    ACD/BCF (pH 7.4): 662.03
    ACD/KOC (pH 7.4): 3637.34
    Polar Surface Area: 49 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 43.4±3.0 dyne/cm
    Molar Volume: 206.8±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000203 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):  24.61
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.269 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.978E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -5.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7443
   Biowin2 (Non-Linear Model)     :   0.9716
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4853  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6037  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4579
   Biowin6 (MITI Non-Linear Model):   0.2674
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1242
 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):  0.0271 Pa (0.000203 mm Hg)
  Log Koa (Koawin est  ): 8.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000111 
       Octanol/air (Koa) model:  0.000117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00399 
       Mackay model           :  0.00879 
       Octanol/air (Koa) model:  0.00929 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.3744 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.405 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00639 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1949
      Log Koc:  3.290 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.048E-001  L/mol-sec
  Kb Half-Life at pH 8:      76.574  days   
  Kb Half-Life at pH 7:       2.096  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.905 (BCF = 80.39)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7775  hours   (324 days)
    Half-Life from Model Lake : 8.495E+004  hours   (3540 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.167           4.81         1000       
   Water     17.2            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  0.938           8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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