ChemSpider 2D Image | (1S,3R,4R,6Z,7R,8S,10R,11R,13E,14S)-3,10-Dihydroxy-6,13-bis[(2E,4E)-1-hydroxy-2,4-hexadien-1-ylidene]-1,4,8,11-tetramethyl-2,9-dioxapentacyclo[8.4.0.0~3,8~.0~4,14~.0~7,11~]tetradecane-5,12-dione | C28H32O8

(1S,3R,4R,6Z,7R,8S,10R,11R,13E,14S)-3,10-Dihydroxy-6,13-bis[(2E,4E)-1-hydroxy-2,4-hexadien-1-ylidene]-1,4,8,11-tetramethyl-2,9-dioxapentacyclo[8.4.0.03,8.04,14.07,11]tetradecane-5,12-dione

  • Molecular FormulaC28H32O8
  • Average mass496.549 Da
  • Monoisotopic mass496.209717 Da
  • ChemSpider ID9823675

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,3R,4R,6Z,7R,8S,10R,11R,13E,14S)-3,10-Dihydroxy-6,13-bis[(2E,4E)-1-hydroxy-2,4-hexadien-1-yliden]-1,4,8,11-tetramethyl-2,9-dioxapentacyclo[8.4.0.03,8.04,14.07,11]tetradecan-5,12-dion [German] [ACD/IUPAC Name]
(1S,3R,4R,6Z,7R,8S,10R,11R,13E,14S)-3,10-Dihydroxy-6,13-bis[(2E,4E)-1-hydroxy-2,4-hexadien-1-ylidene]-1,4,8,11-tetramethyl-2,9-dioxapentacyclo[8.4.0.03,8.04,14.07,11]tetradecane-5,12-dione [ACD/IUPAC Name]
(1S,3R,4R,6Z,7R,8S,10R,11R,13E,14S)-3,10-Dihydroxy-6,13-bis[(2E,4E)-1-hydroxy-2,4-hexadién-1-ylidène]-1,4,8,11-tétraméthyl-2,9-dioxapentacyclo[8.4.0.03,8.04,14.07,11]tétradécane-5,12-dione [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 712.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.2 mmHg at 25°C
Enthalpy of Vaporization: 118.9±6.0 kJ/mol
Flash Point: 237.3±26.4 °C
Index of Refraction: 1.688
Molar Refractivity: 130.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 8.13
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 164.52
ACD/KOC (pH 5.5): 537.75
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 3.16
ACD/KOC (pH 7.4): 10.32
Polar Surface Area: 134 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 75.1±3.0 dyne/cm
Molar Volume: 342.3±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  667.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-020  (Modified Grain method)
    Subcooled liquid VP: 4.12E-017 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):  0.1484
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3963 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.012E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -17.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7392
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6834  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9438  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2781
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.8242
 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):  5.49E-015 Pa (4.12E-017 mm Hg)
  Log Koa (Koawin est  ): 22.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.46E+008 
       Octanol/air (Koa) model:  3.94E+009 
   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 = 524.3193 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 537.2393 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   14.688 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   14.335 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    11.667500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    12.804999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   141.439 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   128.875 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  27.11
      Log Koc:  1.433 

 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 = 2.641 (BCF = 437.6)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.906E+016  hours   (1.628E+015 days)
    Half-Life from Model Lake : 4.261E+017  hours   (1.776E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       0.00154         0.405        1000       
   Water     4.59            4.32e+003    1000       
   Soil      90.7            8.64e+003    1000       
   Sediment  4.72            3.89e+004    0          
     Persistence Time: 6.48e+003 hr

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