ChemSpider 2D Image | MFCD00085931 | C14H20O5

MFCD00085931

  • Molecular FormulaC14H20O5
  • Average mass268.306 Da
  • Monoisotopic mass268.131073 Da
  • ChemSpider ID261533

More details:






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

107821-61-4 [RN]
3,4-Furandicarboxylic acid, dibutyl ester [ACD/Index Name]
3,4-Furanedicarboxylate de dibutyle [French] [ACD/IUPAC Name]
Dibutyl 3,4-furandicarboxylate [ACD/IUPAC Name]
Dibutyl-3,4-furandicarboxylat [German] [ACD/IUPAC Name]
MFCD00085931
Dibutyl furan-3,4-dicarboxylate
https://mcule.com/MCULE-9606435009

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

NSC166356 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 323.6±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.6±3.0 kJ/mol
Flash Point: 149.5±22.3 °C
Index of Refraction: 1.478
Molar Refractivity: 69.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 3.96
ACD/BCF (pH 5.5): 597.64
ACD/KOC (pH 5.5): 3380.46
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 597.64
ACD/KOC (pH 7.4): 3380.46
Polar Surface Area: 66 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 247.1±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000856  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.459
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.052E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -4.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1850
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4833  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4567  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9151
   Biowin6 (MITI Non-Linear Model):   0.9261
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3503
 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):  0.114 Pa (0.000856 mm Hg)
  Log Koa (Koawin est  ): 8.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63E-005 
       Octanol/air (Koa) model:  4.7E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000949 
       Mackay model           :  0.0021 
       Octanol/air (Koa) model:  0.00375 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.0935 E-12 cm3/molecule-sec
      Half-Life =     0.884 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.613 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00152 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  791.5
      Log Koc:  2.898 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.308E-001  L/mol-sec
  Kb Half-Life at pH 8:      24.252  days   
  Kb Half-Life at pH 7:     242.523  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.364 (BCF = 231.4)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      787.8  hours   (32.82 days)
    Half-Life from Model Lake :       8731  hours   (363.8 days)

 Removal In Wastewater Treatment:
    Total removal:              29.20  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.46            21.2         1000       
   Water     25.9            208          1000       
   Soil      69.6            416          1000       
   Sediment  2.03            1.87e+003    0          
     Persistence Time: 300 hr




                    

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