ChemSpider 2D Image | (1S,2S,5R,6R,7S,10S,11R,15S,18R)-5-Acetyl-6,15,18-trihydroxy-12,12-dimethyl-9,17-dioxapentacyclo[8.5.3.0~1,11~.0~2,7~.0~7,18~]octadecan-8-one | C20H28O7

(1S,2S,5R,6R,7S,10S,11R,15S,18R)-5-Acetyl-6,15,18-trihydroxy-12,12-dimethyl-9,17-dioxapentacyclo[8.5.3.01,11.02,7.07,18]octadecan-8-one

  • Molecular FormulaC20H28O7
  • Average mass380.432 Da
  • Monoisotopic mass380.183502 Da
  • ChemSpider ID9535920

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,2S,5R,6R,7S,10S,11R,15S,18R)-5-Acetyl-6,15,18-trihydroxy-12,12-dimethyl-9,17-dioxapentacyclo[8.5.3.01,11.02,7.07,18]octadecan-8-on [German] [ACD/IUPAC Name]
(1S,2S,5R,6R,7S,10S,11R,15S,18R)-5-Acetyl-6,15,18-trihydroxy-12,12-dimethyl-9,17-dioxapentacyclo[8.5.3.01,11.02,7.07,18]octadecan-8-one [ACD/IUPAC Name]
(1S,2S,5R,6R,7S,10S,11R,15S,18R)-5-Acétyl-6,15,18-trihydroxy-12,12-diméthyl-9,17-dioxapentacyclo[8.5.3.01,11.02,7.07,18]octadécan-8-one [French] [ACD/IUPAC Name]
2H,5H-11a,4a,7-(Methanooxymetheno)dibenz[c,e]oxepin-5-one, 3-acetyldecahydro-4,11,14-trihydroxy-8,8-dimethyl-, (3R,4R,4aS,7S,7aR,11S,11aS,11bS,14R)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 644.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.9±6.0 kJ/mol
Flash Point: 231.1±25.0 °C
Index of Refraction: 1.611
Molar Refractivity: 92.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.99
ACD/LogD (pH 5.5): 0.86
ACD/BCF (pH 5.5): 2.64
ACD/KOC (pH 5.5): 69.75
ACD/LogD (pH 7.4): 0.86
ACD/BCF (pH 7.4): 2.64
ACD/KOC (pH 7.4): 69.67
Polar Surface Area: 113 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 65.3±5.0 dyne/cm
Molar Volume: 266.9±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) =  -0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-014  (Modified Grain method)
    Subcooled liquid VP: 2.63E-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):  4913
       log Kow used: -0.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  92774 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.48E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.936E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.10  (KowWin est)
  Log Kaw used:  -15.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0182
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9390  (months      )
   Biowin4 (Primary Survey Model) :   3.1410  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8105
   Biowin6 (MITI Non-Linear Model):   0.2286
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3147
 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):  3.51E-010 Pa (2.63E-012 mm Hg)
  Log Koa (Koawin est  ): 15.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.56E+003 
       Octanol/air (Koa) model:  638 
   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 =  77.4017 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.658 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    :  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 = 0.500 (BCF = 3.162)
       log Kow used: -0.10 (estimated)

 Volatilization from Water:
    Henry LC:  7.48E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.527E+014  hours   (6.361E+012 days)
    Half-Life from Model Lake : 1.665E+015  hours   (6.94E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.33e-005       3.32         1000       
   Water     48.9            1.44e+003    1000       
   Soil      51              2.88e+003    1000       
   Sediment  0.0958          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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