ChemSpider 2D Image | (10E,14E)-17-(2-Hydroxy-5-oxo-2,5-dihydro-3-furanyl)-6,6,10,14-tetramethyl-10,14-heptadecadiene-2,7-dione | C25H38O5

(10E,14E)-17-(2-Hydroxy-5-oxo-2,5-dihydro-3-furanyl)-6,6,10,14-tetramethyl-10,14-heptadecadiene-2,7-dione

  • Molecular FormulaC25H38O5
  • Average mass418.566 Da
  • Monoisotopic mass418.271912 Da
  • ChemSpider ID9445071
  • Double-bond stereo - Double-bond stereo


More details:






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

(10E,14E)-17-(2-Hydroxy-5-oxo-2,5-dihydro-3-furanyl)-6,6,10,14-tetramethyl-10,14-heptadecadien-2,7-dion [German] [ACD/IUPAC Name]
(10E,14E)-17-(2-Hydroxy-5-oxo-2,5-dihydro-3-furanyl)-6,6,10,14-tetramethyl-10,14-heptadecadiene-2,7-dione [ACD/IUPAC Name]
(10E,14E)-17-(2-Hydroxy-5-oxo-2,5-dihydro-3-furanyl)-6,6,10,14-tétraméthyl-10,14-heptadécadiène-2,7-dione [French] [ACD/IUPAC Name]
10,14-Heptadecadiene-2,7-dione, 17-(2,5-dihydro-2-hydroxy-5-oxo-3-furanyl)-6,6,10,14-tetramethyl-, (10E,14E)- [ACD/Index Name]
acantholide C

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 608.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.7±6.0 kJ/mol
Flash Point: 199.4±25.0 °C
Index of Refraction: 1.509
Molar Refractivity: 118.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 221.93
ACD/KOC (pH 5.5): 1663.51
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 221.36
ACD/KOC (pH 7.4): 1659.21
Polar Surface Area: 81 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 396.8±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.74E-014  (Modified Grain method)
    Subcooled liquid VP: 1.08E-011 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):  0.4226
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.681 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.139E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -11.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.272
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7109
   Biowin2 (Non-Linear Model)     :   0.4093
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3173  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4044  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7526
   Biowin6 (MITI Non-Linear Model):   0.4692
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3224
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.44E-009 Pa (1.08E-011 mm Hg)
  Log Koa (Koawin est  ): 16.272
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E+003 
       Octanol/air (Koa) model:  4.59E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.6647 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.554 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    93.393753 E-17 cm3/molecule-sec
      Half-Life =     0.012 Days (at 7E11 mol/cm3)
      Half-Life =     17.670 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  559.7
      Log Koc:  2.748 

 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 = 2.136 (BCF = 136.8)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.583E+009  hours   (3.993E+008 days)
    Half-Life from Model Lake : 1.045E+011  hours   (4.356E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       0.00723         0.233        1000       
   Water     11.6            900          1000       
   Soil      63              1.8e+003     1000       
   Sediment  25.4            8.1e+003     0          
     Persistence Time: 1.45e+003 hr




                    

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