ChemSpider 2D Image | Methyl 5-(2,5-dichlorophenyl)-2-furoate | C12H8Cl2O3

Methyl 5-(2,5-dichlorophenyl)-2-furoate

  • Molecular FormulaC12H8Cl2O3
  • Average mass271.096 Da
  • Monoisotopic mass269.985046 Da
  • ChemSpider ID3719310

More details:

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

2-Furancarboxylic acid, 5-(2,5-dichlorophenyl)-, methyl ester [ACD/Index Name]
480423-60-7 [RN]
5-(2,5-Dichlorophényl)-2-furoate de méthyle [French] [ACD/IUPAC Name]
5-(2,5-dichlorophenyl)furan-2-carboxylic acid methyl ester
Methyl 5-(2,5-dichlorophenyl)-2-furoate [ACD/IUPAC Name]
Methyl-5-(2,5-dichlorphenyl)-2-furoat [German] [ACD/IUPAC Name]
MFCD04974102 [MDL number]
methyl 5-(2,5-dichlorophenyl)furan-2-carboxylate

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

592676_ALDRICH [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: 374.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.2±3.0 kJ/mol
Flash Point: 180.5±27.9 °C
Index of Refraction: 1.563
Molar Refractivity: 64.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 4.04
ACD/BCF (pH 5.5): 696.45
ACD/KOC (pH 5.5): 3771.73
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 696.45
ACD/KOC (pH 7.4): 3771.73
Polar Surface Area: 39 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 199.3±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000123 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):  6.867
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.831E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -4.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.224
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4278
   Biowin2 (Non-Linear Model)     :   0.3116
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3271  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3549  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3032
   Biowin6 (MITI Non-Linear Model):   0.0646
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3533
 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):  0.0164 Pa (0.000123 mm Hg)
  Log Koa (Koawin est  ): 8.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000183 
       Octanol/air (Koa) model:  4.11E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00656 
       Mackay model           :  0.0144 
       Octanol/air (Koa) model:  0.00328 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.7747 E-12 cm3/molecule-sec
      Half-Life =     0.837 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.047 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0105 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4252
      Log Koc:  3.629 

 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 = 2.382 (BCF = 241.2)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        662  hours   (27.58 days)
    Half-Life from Model Lake :       7359  hours   (306.6 days)

 Removal In Wastewater Treatment:
    Total removal:              30.11  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.73  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.632           20.1         1000       
   Water     16.6            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  3.92            8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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