ChemSpider 2D Image | MFCD00222256 | C16H10O6

MFCD00222256

  • Molecular FormulaC16H10O6
  • Average mass298.247 Da
  • Monoisotopic mass298.047729 Da
  • ChemSpider ID491347

More details:

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

1,4-Phenylen-di(2-furoat) [German] [ACD/IUPAC Name]
1,4-Phenylene bis(2-furoate)
1,4-Phenylene di(2-furoate) [ACD/IUPAC Name]
2-Furancarboxylic acid, 1,4-phenylene ester [ACD/Index Name]
4-(2-Furoyloxy)phenyl 2-furoate
Di(2-furoate) de 1,4-phénylène [French] [ACD/IUPAC Name]
MFCD00222256
[4-(furan-2-carbonyloxy)phenyl] furan-2-carboxylate
1,4-phenylene bis(furan-2-carboxylate)
4-(2-furylcarbonyloxy)phenyl furan-2-carboxylate
More...

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

CBDivE_002562 [DBID]
TimTec1_000026 [DBID]
ZINC00055201 [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: 437.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: 218.3±24.6 °C
Index of Refraction: 1.583
Molar Refractivity: 74.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 134.04
ACD/KOC (pH 5.5): 1159.55
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 134.04
ACD/KOC (pH 7.4): 1159.55
Polar Surface Area: 79 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 221.9±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.34E-006  (Modified Grain method)
    Subcooled liquid VP: 3.67E-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):  33.08
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  218.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.521E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -5.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9539
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8205  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8753  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5945
   Biowin6 (MITI Non-Linear Model):   0.5023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2255
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00489 Pa (3.67E-005 mm Hg)
  Log Koa (Koawin est  ): 8.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000613 
       Octanol/air (Koa) model:  0.000207 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0217 
       Mackay model           :  0.0468 
       Octanol/air (Koa) model:  0.0163 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.3159 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.704 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0342 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5079
      Log Koc:  3.706 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.679E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.180  days   
  Kb Half-Life at pH 7:      21.804  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.626 (BCF = 42.27)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.326E+004  hours   (1386 days)
    Half-Life from Model Lake :  3.63E+005  hours   (1.513E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       0.207           3.41         1000       
   Water     22.1            360          1000       
   Soil      77.3            720          1000       
   Sediment  0.383           3.24e+003    0          
     Persistence Time: 546 hr

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