ChemSpider 2D Image | 2-Methyl-1,3-phenylene di(2-furoate) | C17H12O6

2-Methyl-1,3-phenylene di(2-furoate)

  • Molecular FormulaC17H12O6
  • Average mass312.274 Da
  • Monoisotopic mass312.063385 Da
  • ChemSpider ID688605

More details:

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

2-Furancarboxylic acid, 2-methyl-1,3-phenylene ester [ACD/Index Name]
2-Methyl-1,3-phenylen-di(2-furoat) [German] [ACD/IUPAC Name]
2-Methyl-1,3-phenylene di(2-furoate) [ACD/IUPAC Name]
Di(2-furoate) de 2-méthyl-1,3-phénylène [French] [ACD/IUPAC Name]
[3-(furan-2-carbonyloxy)-2-methylphenyl] furan-2-carboxylate
2-methyl-1,3-phenylene bis(furan-2-carboxylate)
2-methylbenzene-1,3-diyl difuran-2-carboxylate
3-(2-furoyloxy)-2-methylphenyl 2-furoate
3-(FURAN-2-CARBONYLOXY)-2-METHYLPHENYL FURAN-2-CARBOXYLATE
301658-04-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/32662024 [DBID]
BAS 00127770 [DBID]
ZINC00285431 [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: 500.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.9±3.0 kJ/mol
    Flash Point: 256.2±30.1 °C
    Index of Refraction: 1.577
    Molar Refractivity: 79.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.01
    ACD/LogD (pH 5.5): 3.22
    ACD/BCF (pH 5.5): 164.27
    ACD/KOC (pH 5.5): 1341.26
    ACD/LogD (pH 7.4): 3.22
    ACD/BCF (pH 7.4): 164.27
    ACD/KOC (pH 7.4): 1341.26
    Polar Surface Area: 79 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 48.3±3.0 dyne/cm
    Molar Volume: 238.1±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-006  (Modified Grain method)
    Subcooled liquid VP: 1.93E-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):  9.332
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.336 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.008E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -5.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0019
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7146  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7866  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5860
   Biowin6 (MITI Non-Linear Model):   0.4480
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0509
 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):  0.00257 Pa (1.93E-005 mm Hg)
  Log Koa (Koawin est  ): 9.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00117 
       Octanol/air (Koa) model:  0.000664 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0404 
       Mackay model           :  0.0853 
       Octanol/air (Koa) model:  0.0504 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.7211 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.673 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0629 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8573
      Log Koc:  3.933 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.355E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.842  days   
  Kb Half-Life at pH 7:      18.421  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.047 (BCF = 111.5)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.079E+004  hours   (1283 days)
    Half-Life from Model Lake : 3.361E+005  hours   (1.4E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              14.73  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       0.0913          3.35         1000       
   Water     15.6            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  1.33            8.1e+003     0          
     Persistence Time: 1.26e+003 hr

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