ChemSpider 2D Image | MFCD00020923 | C13H16O7

MFCD00020923

  • Molecular FormulaC13H16O7
  • Average mass284.262 Da
  • Monoisotopic mass284.089600 Da
  • ChemSpider ID217793

More details:

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

2,3,4-Furanetricarboxylate de triéthyle [French] [ACD/IUPAC Name]
2,3,4-Furantricarboxylic acid, triethyl ester [ACD/Index Name]
7251-41-4 [RN]
MFCD00020923
Triethyl 2,3,4-furantricarboxylate [ACD/IUPAC Name]
Triethyl-2,3,4-furantricarboxylat [German] [ACD/IUPAC Name]
(1,1'-Biphenyl)-4-carboxylic acid, 4'-octyl-, 4-(2-methylbutyl)phenyl ester
2,3,4-triethyl furan-2,3,4-tricarboxylate
TRIETHYL FURAN-2,3,4-TRICARBOXYLATE

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

NSC66195 [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: 332.7±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.5±3.0 kJ/mol
Flash Point: 155.0±26.5 °C
Index of Refraction: 1.488
Molar Refractivity: 67.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.60
ACD/KOC (pH 5.5): 324.29
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.60
ACD/KOC (pH 7.4): 324.29
Polar Surface Area: 92 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 235.4±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000204  (Modified Grain method)
    Subcooled liquid VP: 0.000352 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):  246.6
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4373.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.094E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -6.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1348
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9916  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1245  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0553
   Biowin6 (MITI Non-Linear Model):   0.9579
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0955
 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):  0.0469 Pa (0.000352 mm Hg)
  Log Koa (Koawin est  ): 8.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.39E-005 
       Octanol/air (Koa) model:  0.00022 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0023 
       Mackay model           :  0.00509 
       Octanol/air (Koa) model:  0.0173 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.9416 E-12 cm3/molecule-sec
      Half-Life =     1.800 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.602 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0037 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1229
      Log Koc:  3.090 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.887E-001  L/mol-sec
  Kb Half-Life at pH 8:      16.414  days   
  Kb Half-Life at pH 7:     164.138  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.912 (BCF = 8.172)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.938E+005  hours   (1.224E+004 days)
    Half-Life from Model Lake : 3.205E+006  hours   (1.335E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       0.0624          43.2         1000       
   Water     22              360          1000       
   Soil      77.8            720          1000       
   Sediment  0.0861          3.24e+003    0          
     Persistence Time: 709 hr

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