ChemSpider 2D Image | [2-(Hydroxymethyl)-4-isopropylidene-5-oxotetrahydro-2-furanyl]methyl decanoate | C19H32O5

[2-(Hydroxymethyl)-4-isopropylidene-5-oxotetrahydro-2-furanyl]methyl decanoate

  • Molecular FormulaC19H32O5
  • Average mass340.454 Da
  • Monoisotopic mass340.224976 Da
  • ChemSpider ID17267735

More details:

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

[2-(Hydroxymethyl)-4-isopropyliden-5-oxotetrahydro-2-furanyl]methyl-decanoat [German] [ACD/IUPAC Name]
[2-(Hydroxymethyl)-4-isopropylidene-5-oxotetrahydro-2-furanyl]methyl decanoate [ACD/IUPAC Name]
[2-(hydroxymethyl)-5-oxo-4-(propan-2-ylidene)tetrahydrofuran-2-yl]methyl decanoate
Décanoate de [2-(hydroxyméthyl)-4-isopropylidène-5-oxotétrahydro-2-furanyl]méthyle [French] [ACD/IUPAC Name]
Decanoic acid, [tetrahydro-2-(hydroxymethyl)-4-(1-methylethylidene)-5-oxo-2-furanyl]methyl ester [ACD/Index Name]
[2-(hydroxymethyl)-4-(methylethylidene)-5-oxo-2-2,3-dihydrofuryl]methyl decanoate
CHEMBL413585
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL413585/

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

Density: 1.0±0.1 g/cm3
Boiling Point: 428.2±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±6.0 kJ/mol
Flash Point: 139.6±13.9 °C
Index of Refraction: 1.482
Molar Refractivity: 92.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 5.37
ACD/BCF (pH 5.5): 7096.09
ACD/KOC (pH 5.5): 19867.83
ACD/LogD (pH 7.4): 5.37
ACD/BCF (pH 7.4): 7096.09
ACD/KOC (pH 7.4): 19867.83
Polar Surface Area: 73 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 324.8±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-010  (Modified Grain method)
    Subcooled liquid VP: 3.57E-009 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):  9.87
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6528 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-010  atm-m3/mole
   Group Method:   8.10E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.630E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -8.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0170
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9734  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0595  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1306
   Biowin6 (MITI Non-Linear Model):   0.9729
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5618
 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):  4.76E-007 Pa (3.57E-009 mm Hg)
  Log Koa (Koawin est  ): 11.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.3 
       Octanol/air (Koa) model:  0.225 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.947 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.6568 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.306 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  369.7
      Log Koc:  2.568 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.334 (BCF = 215.9)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.334E+008  hours   (5.557E+006 days)
    Half-Life from Model Lake : 1.455E+009  hours   (6.062E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  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       0.0226          0.509        1000       
   Water     19.4            360          1000       
   Soil      78.4            720          1000       
   Sediment  2.17            3.24e+003    0          
     Persistence Time: 611 hr

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