ChemSpider 2D Image | Tetrahydro-2-furanylmethyl myristate | C19H36O3

Tetrahydro-2-furanylmethyl myristate

  • Molecular FormulaC19H36O3
  • Average mass312.487 Da
  • Monoisotopic mass312.266449 Da
  • ChemSpider ID2290026

More details:

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

(Tetrahydro-2-furanyl)methyl tetradecanoate
303-651-1 [EINECS]
94201-63-5 [RN]
Myristate de tétrahydro-2-furanylméthyle [French] [ACD/IUPAC Name]
Tetradecanoic acid, (tetrahydro-2-furanyl)methyl ester [ACD/Index Name]
Tetrahydro-2-furanylmethyl myristate [ACD/IUPAC Name]
Tetrahydro-2-furanylmethylmyristat [German] [ACD/IUPAC Name]
OXOLAN-2-YLMETHYL TETRADECANOATE
tetrahydrofurfuryl myristate

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

Density: 0.9±0.1 g/cm3
Boiling Point: 399.2±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.0±3.0 kJ/mol
Flash Point: 153.4±5.3 °C
Index of Refraction: 1.457
Molar Refractivity: 91.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 6.53
ACD/LogD (pH 5.5): 6.71
ACD/BCF (pH 5.5): 74305.96
ACD/KOC (pH 5.5): 106723.19
ACD/LogD (pH 7.4): 6.71
ACD/BCF (pH 7.4): 74305.96
ACD/KOC (pH 7.4): 106723.19
Polar Surface Area: 36 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 335.4±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) =  6.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.03E-006  (Modified Grain method)
    Subcooled liquid VP: 4.96E-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):  0.01655
       log Kow used: 6.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.059001 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.99E-006  atm-m3/mole
   Group Method:   5.73E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.995E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.79  (KowWin est)
  Log Kaw used:  -3.486  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.276
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5340
   Biowin2 (Non-Linear Model)     :   0.7437
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9385  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8852  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8421
   Biowin6 (MITI Non-Linear Model):   0.8835
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3707
 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):  0.00661 Pa (4.96E-005 mm Hg)
  Log Koa (Koawin est  ): 10.276
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000454 
       Octanol/air (Koa) model:  0.00463 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0161 
       Mackay model           :  0.035 
       Octanol/air (Koa) model:  0.27 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.0619 E-12 cm3/molecule-sec
      Half-Life =     0.289 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.463 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0256 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6404
      Log Koc:  3.806 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     129.295  days   
  Kb Half-Life at pH 7:       3.540  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.027 (BCF = 1064)
       log Kow used: 6.79 (estimated)

 Volatilization from Water:
    Henry LC:  7.99E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      131.3  hours   (5.473 days)
    Half-Life from Model Lake :       1581  hours   (65.88 days)

 Removal In Wastewater Treatment:
    Total removal:              93.73  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.95  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       0.255           6.93         1000       
   Water     4.48            360          1000       
   Soil      29.7            720          1000       
   Sediment  65.6            3.24e+003    0          
     Persistence Time: 1.18e+003 hr

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