ChemSpider 2D Image | Bis(tetrahydro-2-furanylmethyl) adipate | C16H26O6

Bis(tetrahydro-2-furanylmethyl) adipate

  • Molecular FormulaC16H26O6
  • Average mass314.374 Da
  • Monoisotopic mass314.172943 Da
  • ChemSpider ID86123

More details:

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

105-02-2 [RN]
203-262-6 [EINECS]
Adipate de bis(tétrahydro-2-furanylméthyle) [French] [ACD/IUPAC Name]
Adipic acid, bis(tetrahydrofurfuryl) ester (8CI)
Bis(tetrahydro-2-furanylmethyl) adipate [ACD/IUPAC Name]
bis(tetrahydro-2-furanylmethyl) hexanedioate
Bis(tetrahydro-2-furanylmethyl)adipat [German] [ACD/IUPAC Name]
Bis(tetrahydrofuran-2-ylmethyl) adipate
Hexanedioic acid, 1,6-bis[(tetrahydro-2-furanyl)methyl] ester
Hexanedioic acid, bis((tetrahydro-2-furanyl)methyl) ester
More...

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

NSC 9362 [DBID]
NSC9362 [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: 430.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.6±3.0 kJ/mol
Flash Point: 188.4±23.2 °C
Index of Refraction: 1.476
Molar Refractivity: 78.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 0.99
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 11.15
ACD/KOC (pH 5.5): 195.58
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.15
ACD/KOC (pH 7.4): 195.58
Polar Surface Area: 71 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 279.1±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.4E-005  (Modified Grain method)
    Subcooled liquid VP: 7.13E-005 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):  84.89
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1524.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-011  atm-m3/mole
   Group Method:   7.73E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.631E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -9.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2515
   Biowin2 (Non-Linear Model)     :   0.4612
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7675  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8326  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9070
   Biowin6 (MITI Non-Linear Model):   0.8659
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1800
 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):  0.00951 Pa (7.13E-005 mm Hg)
  Log Koa (Koawin est  ): 11.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000316 
       Octanol/air (Koa) model:  0.0904 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0113 
       Mackay model           :  0.0246 
       Octanol/air (Koa) model:  0.878 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.0567 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.787 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0179 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.35
      Log Koc:  1.186 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.730E-001  L/mol-sec
  Kb Half-Life at pH 8:      29.387  days   
  Kb Half-Life at pH 7:     293.868  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.172 (BCF = 14.85)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.799E+007  hours   (2.416E+006 days)
    Half-Life from Model Lake : 6.327E+008  hours   (2.636E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       0.00033         5.57         1000       
   Water     19.1            360          1000       
   Soil      80.8            720          1000       
   Sediment  0.119           3.24e+003    0          
     Persistence Time: 748 hr

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