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ChemSpider 2D Image | Diethyl 2,5-furandicarboxylate | C10H12O5

Diethyl 2,5-furandicarboxylate

  • Molecular FormulaC10H12O5
  • Average mass212.199 Da
  • Monoisotopic mass212.068466 Da
  • ChemSpider ID519380

More details:






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

2,5-DIETHYL FURAN-2,5-DICARBOXYLATE
2,5-Furandicarboxylic acid, diethyl ester [ACD/Index Name]
2,5-Furanedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
53662-83-2 [RN]
Diethyl 2,5-furandicarboxylate [ACD/IUPAC Name]
Diethyl furan-2,5-dicarboxylate
Diethyl-2,5-furandicarboxylat [German] [ACD/IUPAC Name]
2,5-FURANDICARBOXYLIC ACID DIETHYL ESTER
55224-05-0 [RN]
ethyl 5-(ethoxycarbonyl)furan-2-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 301.3±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.1±3.0 kJ/mol
Flash Point: 136.0±22.3 °C
Index of Refraction: 1.479
Molar Refractivity: 51.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.94
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 16.93
ACD/KOC (pH 5.5): 263.72
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 16.93
ACD/KOC (pH 7.4): 263.72
Polar Surface Area: 66 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 181.0±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0227  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1171
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7510.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.413E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -4.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9949
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0106  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9995  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8844
   Biowin6 (MITI Non-Linear Model):   0.9191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8818
 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):  2.97 Pa (0.0223 mm Hg)
  Log Koa (Koawin est  ): 6.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E-006 
       Octanol/air (Koa) model:  8.99E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.64E-005 
       Mackay model           :  8.07E-005 
       Octanol/air (Koa) model:  7.2E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.2823 E-12 cm3/molecule-sec
      Half-Life =     1.703 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.431 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.86E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67
      Log Koc:  1.826 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.979E-001  L/mol-sec
  Kb Half-Life at pH 8:      40.537  days   
  Kb Half-Life at pH 7:       1.110  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.661 (BCF = 4.582)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2172  hours   (90.49 days)
    Half-Life from Model Lake : 2.381E+004  hours   (992.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.21            40.9         1000       
   Water     31.8            360          1000       
   Soil      65.9            720          1000       
   Sediment  0.0904          3.24e+003    0          
     Persistence Time: 463 hr




                    

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