ChemSpider 2D Image | Bis(tetrahydro-2-furanylmethyl) sebacate | C20H34O6

Bis(tetrahydro-2-furanylmethyl) sebacate

  • Molecular FormulaC20H34O6
  • Average mass370.480 Da
  • Monoisotopic mass370.235535 Da
  • ChemSpider ID86318

More details:

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

1,10-Bis[(tetrahydro-2-furanyl)methyl] decanedioate
225-080-6 [EINECS]
4650-79-7 [RN]
Bis(tetrahydro-2-furanylmethyl) sebacate [ACD/IUPAC Name]
Bis(tetrahydro-2-furanylmethyl)sebacat [German] [ACD/IUPAC Name]
Bis(tetrahydrofuran-2-ylmethyl) sebacate
Decanedioic acid, bis[(tetrahydro-2-furanyl)methyl] ester [ACD/Index Name]
Sébacate de bis(tétrahydro-2-furanylméthyle) [French] [ACD/IUPAC Name]
1,10-BIS(OXOLAN-2-YLMETHYL) DECANEDIOATE
49660-57-3 [RN]
More...

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

NSC24328 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 445.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 190.7±23.2 °C
Index of Refraction: 1.476
Molar Refractivity: 97.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 134.62
ACD/KOC (pH 5.5): 1163.11
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 134.62
ACD/KOC (pH 7.4): 1163.11
Polar Surface Area: 71 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 345.1±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-006  (Modified Grain method)
    Subcooled liquid VP: 5.41E-006 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):  0.8206
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.777 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.57E-011  atm-m3/mole
   Group Method:   3.08E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.505E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -8.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.043
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2248
   Biowin2 (Non-Linear Model)     :   0.2785
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6435  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7516  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9378
   Biowin6 (MITI Non-Linear Model):   0.8769
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2840
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000721 Pa (5.41E-006 mm Hg)
  Log Koa (Koawin est  ): 13.043
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00416 
       Octanol/air (Koa) model:  2.71 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.131 
       Mackay model           :  0.25 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.7089 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.482 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.19 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  177.6
      Log Koc:  2.250 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.241E-001  L/mol-sec
  Kb Half-Life at pH 8:      64.648  days   
  Kb Half-Life at pH 7:       1.770  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.684 (BCF = 48.34)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  5.57E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.023E+007  hours   (8.43E+005 days)
    Half-Life from Model Lake : 2.207E+008  hours   (9.197E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       0.000448        4.97         1000       
   Water     10.3            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  6.12            8.1e+003     0          
     Persistence Time: 1.96e+003 hr

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