ChemSpider 2D Image | (3S,5Z,8S,9S)-8,9,16-Trihydroxy-14-methoxy-3-methyl-3,4,9,10,11,12-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione | C19H24O7

(3S,5Z,8S,9S)-8,9,16-Trihydroxy-14-methoxy-3-methyl-3,4,9,10,11,12-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione

  • Molecular FormulaC19H24O7
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5293701
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres


More details:



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

(3S,5Z,8S,9S)-8,9,16-Trihydroxy-14-methoxy-3-methyl-3,4,9,10,11,12-hexahydro-1H-2-benzoxacyclotetradecin-1,7(8H)-dion [German] [ACD/IUPAC Name]
(3S,5Z,8S,9S)-8,9,16-Trihydroxy-14-methoxy-3-methyl-3,4,9,10,11,12-hexahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione [ACD/IUPAC Name]
(3S,5Z,8S,9S)-8,9,16-Trihydroxy-14-méthoxy-3-méthyl-3,4,9,10,11,12-hexahydro-1H-2-benzoxacyclotétradécine-1,7(8H)-dione [French] [ACD/IUPAC Name]
1H-2-Benzoxacyclotetradecin-1,7(8H)-dione, 3,4,9,10,11,12-hexahydro-8,9,16-trihydroxy-14-methoxy-3-methyl-, (3S,5Z,8S,9S)- [ACD/Index Name]
791807-02-8 [RN]
LL-783,277

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

L-783277 [DBID]

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

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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-015  (Modified Grain method)
    Subcooled liquid VP: 3.01E-013 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):  9.366
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71.787 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.143E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -10.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3749
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7550  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8359  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7417
   Biowin6 (MITI Non-Linear Model):   0.4104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2798
 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):  4.01E-011 Pa (3.01E-013 mm Hg)
  Log Koa (Koawin est  ): 14.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.48E+004 
       Octanol/air (Koa) model:  26.6 
   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 = 299.9539 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.674 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  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 = 2.287 (BCF = 193.8)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.536E+008  hours   (2.723E+007 days)
    Half-Life from Model Lake :  7.13E+009  hours   (2.971E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.0788          0.827        1000       
   Water     23.7            360          1000       
   Soil      73.9            720          1000       
   Sediment  2.33            3.24e+003    0          
     Persistence Time: 481 hr




                    

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