ChemSpider 2D Image | (4-Methylene-5-oxo-3-2,3-dihydrofuryl)methyl 5-methylhexanoate | C13H20O4

(4-Methylene-5-oxo-3-2,3-dihydrofuryl)methyl 5-methylhexanoate

  • Molecular FormulaC13H20O4
  • Average mass240.296 Da
  • Monoisotopic mass240.136154 Da
  • ChemSpider ID427682

More details:

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

(4-Methylen-5-oxotetrahydro-3-furanyl)methyl-5-methylhexanoat [German] [ACD/IUPAC Name]
(4-Methylene-5-oxo-3-2,3-dihydrofuryl)methyl 5-methylhexanoate
(4-Methylene-5-oxotetrahydro-3-furanyl)methyl 5-methylhexanoate [ACD/IUPAC Name]
5-Méthylhexanoate de (4-méthylène-5-oxotétrahydro-3-furanyl)méthyle [French] [ACD/IUPAC Name]
Hexanoic acid, 5-methyl-, (tetrahydro-4-methylene-5-oxo-3-furanyl)methyl ester [ACD/Index Name]
Cedarmycin A

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

AIDS110755 [DBID]
AIDS-110755 [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: 357.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.2±3.0 kJ/mol
Flash Point: 175.2±21.6 °C
Index of Refraction: 1.469
Molar Refractivity: 63.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.50
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 81.05
ACD/KOC (pH 5.5): 808.89
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 81.05
ACD/KOC (pH 7.4): 808.89
Polar Surface Area: 53 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 35.1±5.0 dyne/cm
Molar Volume: 227.5±5.0 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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.66E-005  (Modified Grain method)
    Subcooled liquid VP: 0.0002 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):  218.4
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.477 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.33E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.642E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -4.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9815
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9486  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9590  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8771
   Biowin6 (MITI Non-Linear Model):   0.9090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7311
 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):  0.0267 Pa (0.0002 mm Hg)
  Log Koa (Koawin est  ): 6.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000112 
       Octanol/air (Koa) model:  2.03E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00405 
       Mackay model           :  0.00892 
       Octanol/air (Koa) model:  0.000163 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.7859 E-12 cm3/molecule-sec
      Half-Life =     0.372 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.459 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00648 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  182.4
      Log Koc:  2.261 

 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 = 1.183 (BCF = 15.23)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  8.33E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1091  hours   (45.46 days)
    Half-Life from Model Lake : 1.203E+004  hours   (501.4 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.629           6.51         1000       
   Water     27.4            360          1000       
   Soil      71.8            720          1000       
   Sediment  0.177           3.24e+003    0          
     Persistence Time: 449 hr

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