ChemSpider 2D Image | 14-Dihydroxycornestin | C16H20O6

14-Dihydroxycornestin

  • Molecular FormulaC16H20O6
  • Average mass308.326 Da
  • Monoisotopic mass308.125977 Da
  • ChemSpider ID4444600
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(4R,5S,8S,9Z)-9-Ethyliden-5,8-dihydroxy-4-propyl-4,5,7,8,9,10-hexahydro-1H-cyclonona[c]furan-1,3,6-trion [German] [ACD/IUPAC Name]
(4R,5S,8S,9Z)-9-Ethylidene-5,8-dihydroxy-4-propyl-4,5,7,8,9,10-hexahydro-1H-cyclonona[c]furan-1,3,6-trione [ACD/IUPAC Name]
(4R,5S,8S,9Z)-9-Éthylidène-5,8-dihydroxy-4-propyl-4,5,7,8,9,10-hexahydro-1H-cyclonona[c]furane-1,3,6-trione [French] [ACD/IUPAC Name]
14-Dihydroxycornestin
1H-Cyclonona[c]furan-1,3,6-trione, 9-ethylidene-4,5,7,8,9,10-hexahydro-5,8-dihydroxy-4-propyl-, (4R,5S,8S,9Z)- [ACD/Index Name]
123068-35-9 [RN]
Cornexistin

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

C08483 [DBID]
  • Miscellaneous
    • Chemical Class:

      A cyclic dicarboxylic anhydride that is 5,6,7,8,9,10-hexahydro-1<element>H</element>-cyclonona[<ital>c</ital>]furan-1,3(4<element>H</element>)-dione substituted by an ethylidene group at position 9, h ydroxy groups at position 5 and 8, a propyl group at position 4 and an oxo group at position 6. ChEBI CHEBI:756

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

Density: 1.3±0.1 g/cm3
Boiling Point: 552.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.8±6.0 kJ/mol
Flash Point: 204.8±23.6 °C
Index of Refraction: 1.563
Molar Refractivity: 76.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 0.88
ACD/BCF (pH 5.5): 2.77
ACD/KOC (pH 5.5): 72.12
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 7.4): 2.77
ACD/KOC (pH 7.4): 72.11
Polar Surface Area: 101 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 55.1±5.0 dyne/cm
Molar Volume: 234.8±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-011  (Modified Grain method)
    Subcooled liquid VP: 7.95E-010 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):  11.76
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27022 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.486E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -8.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.654
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9250
   Biowin2 (Non-Linear Model)     :   0.6018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8153  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6396  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4175
   Biowin6 (MITI Non-Linear Model):   0.0743
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4074
 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):  1.06E-007 Pa (7.95E-010 mm Hg)
  Log Koa (Koawin est  ): 11.654
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28.3 
       Octanol/air (Koa) model:  0.111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.899 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.3667 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.871 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    50.393749 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     32.747 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 1.978 (BCF = 94.99)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.269E+006  hours   (2.612E+005 days)
    Half-Life from Model Lake : 6.839E+007  hours   (2.849E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       0.0412          0.416        1000       
   Water     24.4            360          1000       
   Soil      74.5            720          1000       
   Sediment  1.04            3.24e+003    0          
     Persistence Time: 471 hr




                    

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