ChemSpider 2D Image | Bis(tetrahydro-2-furanylmethyl) (2E)-2-pentenedioate | C15H22O6

Bis(tetrahydro-2-furanylmethyl) (2E)-2-pentenedioate

  • Molecular FormulaC15H22O6
  • Average mass298.332 Da
  • Monoisotopic mass298.141632 Da
  • ChemSpider ID4772836

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Pentènedioate de bis(tétrahydro-2-furanylméthyle) [French] [ACD/IUPAC Name]
2-Pentenedioic acid, bis[(tetrahydro-2-furanyl)methyl] ester, (2E)- [ACD/Index Name]
Bis(tetrahydro-2-furanylmethyl) (2E)-2-pentenedioate [ACD/IUPAC Name]
Bis(tetrahydro-2-furanylmethyl)-(2E)-2-pentendioat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 435.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.2±3.0 kJ/mol
Flash Point: 192.7±24.6 °C
Index of Refraction: 1.491
Molar Refractivity: 74.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.03
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 7.02
ACD/KOC (pH 5.5): 140.39
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 7.02
ACD/KOC (pH 7.4): 140.39
Polar Surface Area: 71 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 256.2±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000111  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  422.6
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11023 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.33E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.031E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -9.587  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.307
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2592
   Biowin2 (Non-Linear Model)     :   0.5181
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8030  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8557  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8189
   Biowin6 (MITI Non-Linear Model):   0.7497
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0450
 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):  0.0148 Pa (0.000111 mm Hg)
  Log Koa (Koawin est  ): 11.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000203 
       Octanol/air (Koa) model:  0.0498 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00727 
       Mackay model           :  0.016 
       Octanol/air (Koa) model:  0.799 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.5478 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  65.2078 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.052 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.968 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0116 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.477E-001  L/mol-sec
  Kb Half-Life at pH 8:      17.918  days   
  Kb Half-Life at pH 7:     179.185  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.628 (BCF = 4.246)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  6.33E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.598E+008  hours   (6.657E+006 days)
    Half-Life from Model Lake : 1.743E+009  hours   (7.262E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.000129        3.78         1000       
   Water     26.2            360          1000       
   Soil      73.7            720          1000       
   Sediment  0.0716          3.24e+003    0          
     Persistence Time: 677 hr

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