ChemSpider 2D Image | Dimethyl 5-[5-(chlorocarbonyl)-2-furyl]isophthalate | C15H11ClO6

Dimethyl 5-[5-(chlorocarbonyl)-2-furyl]isophthalate

  • Molecular FormulaC15H11ClO6
  • Average mass322.697 Da
  • Monoisotopic mass322.024414 Da
  • ChemSpider ID4380269

More details:

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

1,3-Benzenedicarboxylic acid, 5-[5-(chlorocarbonyl)-2-furanyl]-, dimethyl ester [ACD/Index Name]
5-[5-(Chlorocarbonyl)-2-furyl]isophtalate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 5-[5-(chlorocarbonyl)-2-furyl]isophthalate [ACD/IUPAC Name]
Dimethyl-5-[5-(chlorcarbonyl)-2-furyl]isophthalat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 469.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 238.0±28.7 °C
Index of Refraction: 1.555
Molar Refractivity: 76.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 123.48
ACD/KOC (pH 5.5): 1093.41
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 123.48
ACD/KOC (pH 7.4): 1093.41
Polar Surface Area: 83 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 239.7±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.29E-007  (Modified Grain method)
    Subcooled liquid VP: 9.18E-006 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):  179.3
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1650 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.19E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.963E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -7.766  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.756
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9423
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7665  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8401  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4815
   Biowin6 (MITI Non-Linear Model):   0.2212
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5435
 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):  0.00122 Pa (9.18E-006 mm Hg)
  Log Koa (Koawin est  ): 9.756
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00245 
       Octanol/air (Koa) model:  0.0014 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0813 
       Mackay model           :  0.164 
       Octanol/air (Koa) model:  0.101 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.7389 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.983 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.123 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  231.9
      Log Koc:  2.365 

 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 = 0.835 (BCF = 6.832)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  4.19E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.51E+006  hours   (1.046E+005 days)
    Half-Life from Model Lake : 2.738E+007  hours   (1.141E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       0.00869         3.96         1000       
   Water     23.1            360          1000       
   Soil      76.8            720          1000       
   Sediment  0.0806          3.24e+003    0          
     Persistence Time: 699 hr

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