ChemSpider 2D Image | anthecotulide | C15H20O3

anthecotulide

  • Molecular FormulaC15H20O3
  • Average mass248.318 Da
  • Monoisotopic mass248.141251 Da
  • ChemSpider ID10136417

  • Double-bond stereo - Double-bond stereo

More details:

Featured data source
Natural Product Updates

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

2(3H)-Furanone, 4-[(2E)-3,7-dimethyl-5-oxo-2,6-octadien-1-yl]dihydro-3-methylene- [ACD/Index Name]
4-[(2E)-3,7-Dimethyl-5-oxo-2,6-octadien-1-yl]-3-methylendihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
4-[(2E)-3,7-Dimethyl-5-oxo-2,6-octadien-1-yl]-3-methylenedihydro-2(3H)-furanone [ACD/IUPAC Name]
4-[(2E)-3,7-Diméthyl-5-oxo-2,6-octadién-1-yl]-3-méthylènedihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
4-[(2E)-3,7-Dimethyl-5-oxoocta-2,6-dien-1-yl]-3-methylenedihydrofuran-2(3H)-one
anthecotulide
(+)-anthecotulide
4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dien-1-yl]-3-methylideneoxolan-2-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL478602/

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

Density: 1.0±0.1 g/cm3
Boiling Point: 406.1±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 179.6±26.8 °C
Index of Refraction: 1.499
Molar Refractivity: 70.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 3.52
ACD/BCF (pH 5.5): 278.77
ACD/KOC (pH 5.5): 1958.43
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 278.77
ACD/KOC (pH 7.4): 1958.43
Polar Surface Area: 43 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 35.1±5.0 dyne/cm
Molar Volume: 239.6±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-005  (Modified Grain method)
    Subcooled liquid VP: 4.4E-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):  86.6
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.528 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.056E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -5.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.872
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8103
   Biowin2 (Non-Linear Model)     :   0.9573
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7681  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6962  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5918
   Biowin6 (MITI Non-Linear Model):   0.4439
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0547
 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):  0.00587 Pa (4.4E-005 mm Hg)
  Log Koa (Koawin est  ): 7.872
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000511 
       Octanol/air (Koa) model:  1.83E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0181 
       Mackay model           :  0.0393 
       Octanol/air (Koa) model:  0.00146 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 188.4121 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.681 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    51.531250 E-17 cm3/molecule-sec
      Half-Life =     0.022 Days (at 7E11 mol/cm3)
      Half-Life =     32.024 Min
   Fraction sorbed to airborne particulates (phi): 0.0287 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  340.1
      Log Koc:  2.532 

 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 = 1.505 (BCF = 32)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3878  hours   (161.6 days)
    Half-Life from Model Lake : 4.244E+004  hours   (1768 days)

 Removal In Wastewater Treatment:
    Total removal:               4.67  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0404          0.384        1000       
   Water     25.9            360          1000       
   Soil      73.7            720          1000       
   Sediment  0.335           3.24e+003    0          
     Persistence Time: 454 hr

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