ChemSpider 2D Image | 8,8a-Deoxyoleandolide | C20H36O6

8,8a-Deoxyoleandolide

  • Molecular FormulaC20H36O6
  • Average mass372.496 Da
  • Monoisotopic mass372.251190 Da
  • ChemSpider ID168267

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-4,6,12-Trihydroxy-3,5,7,9,11,13,14-heptamethyloxacyclotetradecan-2,10-dion [German] [ACD/IUPAC Name]
(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-4,6,12-Trihydroxy-3,5,7,9,11,13,14-heptamethyloxacyclotetradecane-2,10-dione [ACD/IUPAC Name]
(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-4,6,12-Trihydroxy-3,5,7,9,11,13,14-heptaméthyloxacyclotétradécane-2,10-dione [French] [ACD/IUPAC Name]
13-Deethyl-6,12-dideoxy-13-methylerythronolide A
53428-54-9 [RN]
8,8a-Deoxyoleandolide
Oxacyclotetradecane-2,10-dione, 4,6,12-trihydroxy-3,5,7,9,11,13,14-heptamethyl-, (3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)- [ACD/Index Name]
Erythronolide A, 13-deethyl-6,12-dideoxy-13-methyl-

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

C11989 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 551.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.6±6.0 kJ/mol
Flash Point: 186.3±23.6 °C
Index of Refraction: 1.460
Molar Refractivity: 99.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.17
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 16.24
ACD/KOC (pH 5.5): 255.90
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 16.24
ACD/KOC (pH 7.4): 255.90
Polar Surface Area: 104 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 31.8±3.0 dyne/cm
Molar Volume: 363.3±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.06E-015  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  122.1
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24634 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-013  atm-m3/mole
   Group Method:   2.23E-020  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.637E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -11.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2274
   Biowin2 (Non-Linear Model)     :   0.9910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9736  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9054  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6959
   Biowin6 (MITI Non-Linear Model):   0.0543
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7318
 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):  1.36E-010 Pa (1.02E-012 mm Hg)
  Log Koa (Koawin est  ): 12.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E+004 
       Octanol/air (Koa) model:  2.33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.8564 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.670 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  22.53
      Log Koc:  1.353 

 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 = 0.714 (BCF = 5.179)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.348E+009  hours   (2.645E+008 days)
    Half-Life from Model Lake : 6.926E+010  hours   (2.886E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.282           3.34         1000       
   Water     31.3            360          1000       
   Soil      68.4            720          1000       
   Sediment  0.0942          3.24e+003    0          
     Persistence Time: 458 hr

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