ChemSpider 2D Image | (1R,9R)-6,11,12-Trihydroxy-5,13-dimethoxy-1,9-dimethyl-16-oxo-8,17-dioxatetracyclo[7.7.1.0~2,7~.0~10,15~]heptadeca-2,4,6,10,12,14-hexaene-3-carbaldehyde | C20H18O9

(1R,9R)-6,11,12-Trihydroxy-5,13-dimethoxy-1,9-dimethyl-16-oxo-8,17-dioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene-3-carbaldehyde

  • Molecular FormulaC20H18O9
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5293762

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,9R)-6,11,12-Trihydroxy-5,13-dimethoxy-1,9-dimethyl-16-oxo-8,17-dioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-3-carbaldehyd [German] [ACD/IUPAC Name]
(1R,9R)-6,11,12-Trihydroxy-5,13-dimethoxy-1,9-dimethyl-16-oxo-8,17-dioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene-3-carbaldehyde [ACD/IUPAC Name]
(1R,9R)-6,11,12-Trihydroxy-5,13-diméthoxy-1,9-diméthyl-16-oxo-8,17-dioxatétracyclo[7.7.1.02,7.010,15]heptadéca-2,4,6,10,12,14-hexaène-3-carbaldéhyde [French] [ACD/IUPAC Name]
6,12-Epoxy-6H-dibenz[b,f]oxocin-1-carboxaldehyde, 11,12-dihydro-4,7,8-trihydroxy-3,9-dimethoxy-6,12-dimethyl-11-oxo-, (6R,12R)- [ACD/Index Name]
Integrastatin B

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-014  (Modified Grain method)
    Subcooled liquid VP: 3.59E-012 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):  32.53
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.872 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.19E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.262E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -24.475  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.765
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8754
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8717  (months      )
   Biowin4 (Primary Survey Model) :   3.4755  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9774
   Biowin6 (MITI Non-Linear Model):   0.7169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0919
 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):  4.79E-010 Pa (3.59E-012 mm Hg)
  Log Koa (Koawin est  ): 26.765
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.27E+003 
       Octanol/air (Koa) model:  1.43E+014 
   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 = 219.9636 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.584 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  739.5
      Log Koc:  2.869 

 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 = -0.224 (BCF = 0.5977)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  8.19E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.434E+023  hours   (5.975E+021 days)
    Half-Life from Model Lake : 1.564E+024  hours   (6.518E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       2.1e-014        1.17         1000       
   Water     17.6            1.44e+003    1000       
   Soil      82.3            2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 2.18e+003 hr

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