ChemSpider 2D Image | Methyl 5-(4-chlorobenzyl)-2-furoate | C13H11ClO3

Methyl 5-(4-chlorobenzyl)-2-furoate

  • Molecular FormulaC13H11ClO3
  • Average mass250.678 Da
  • Monoisotopic mass250.039673 Da
  • ChemSpider ID2058045

More details:

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

2-Furancarboxylic acid, 5-[(4-chlorophenyl)methyl]-, methyl ester [ACD/Index Name]
5-(4-Chlorobenzyl)-2-furoate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-(4-chlorobenzyl)-2-furoate [ACD/IUPAC Name]
Methyl-5-(4-chlorbenzyl)-2-furoat [German] [ACD/IUPAC Name]
15045-66-6 [RN]
METHYL 5-[(4-CHLOROPHENYL)METHYL]FURAN-2-CARBOXYLATE
MFCD00115045 [MDL number]

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

ZINC00160149 [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: 363.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.0±3.0 kJ/mol
Flash Point: 173.7±26.5 °C
Index of Refraction: 1.554
Molar Refractivity: 64.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 635.52
ACD/KOC (pH 5.5): 3532.48
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 635.52
ACD/KOC (pH 7.4): 3532.48
Polar Surface Area: 39 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 201.5±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.54E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000405 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):  12.09
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.653 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.057E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -4.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.879
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6746
   Biowin2 (Non-Linear Model)     :   0.8899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5040  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4812  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3103
   Biowin6 (MITI Non-Linear Model):   0.1337
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1683
 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):  0.054 Pa (0.000405 mm Hg)
  Log Koa (Koawin est  ): 7.879
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.56E-005 
       Octanol/air (Koa) model:  1.86E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.002 
       Mackay model           :  0.00442 
       Octanol/air (Koa) model:  0.00148 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.1549 E-12 cm3/molecule-sec
      Half-Life =     0.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.651 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00321 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4647
      Log Koc:  3.667 

 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 = 2.264 (BCF = 183.8)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      406.4  hours   (16.93 days)
    Half-Life from Model Lake :       4566  hours   (190.3 days)

 Removal In Wastewater Treatment:
    Total removal:              23.80  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.43  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.292           7.3          1000       
   Water     17.2            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  2.85            8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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