ChemSpider 2D Image | (1S,2R,6R,7R,10R,11S,16S,19S,20S)-6-(3-Furyl)-20-hydroxy-7,17,17-trimethyl-5,13,21-trioxahexacyclo[17.2.1.0~1,10~.0~2,7~.0~11,16~.0~11,20~]docosane-4,14,18-trione | C26H30O8

(1S,2R,6R,7R,10R,11S,16S,19S,20S)-6-(3-Furyl)-20-hydroxy-7,17,17-trimethyl-5,13,21-trioxahexacyclo[17.2.1.01,10.02,7.011,16.011,20]docosane-4,14,18-trione

  • Molecular FormulaC26H30O8
  • Average mass470.512 Da
  • Monoisotopic mass470.194061 Da
  • ChemSpider ID8871029

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,2R,6R,7R,10R,11S,16S,19S,20S)-6-(3-Furyl)-20-hydroxy-7,17,17-trimethyl-5,13,21-trioxahexacyclo[17.2.1.01,10.02,7.011,16.011,20]docosan-4,14,18-trion [German] [ACD/IUPAC Name]
(1S,2R,6R,7R,10R,11S,16S,19S,20S)-6-(3-Furyl)-20-hydroxy-7,17,17-trimethyl-5,13,21-trioxahexacyclo[17.2.1.01,10.02,7.011,16.011,20]docosane-4,14,18-trione [ACD/IUPAC Name]
(1S,2R,6R,7R,10R,11S,16S,19S,20S)-6-(3-Furyl)-20-hydroxy-7,17,17-triméthyl-5,13,21-trioxahexacyclo[17.2.1.01,10.02,7.011,16.011,20]docosane-4,14,18-trione [French] [ACD/IUPAC Name]
5H,12H-4b,6,12a-(Epoxymetheno)-1H,3H-pyrano[3',4':3,4]cycloocta[1,2-f]-2-benzopyran-3,7,10(6H,8H)-trione, 1-(3-furanyl)octahydro-15-hydroxy-8,8,14a-trimethyl-, (1R,4aR,4bS,6S,8aS,12aS,12bR,14aR,15S)- [ACD/Index Name]
301530-12-1 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 705.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.4±3.0 kJ/mol
Flash Point: 380.7±32.9 °C
Index of Refraction: 1.621
Molar Refractivity: 115.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.04
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 16.04
ACD/KOC (pH 5.5): 253.71
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 16.04
ACD/KOC (pH 7.4): 253.70
Polar Surface Area: 112 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 63.0±5.0 dyne/cm
Molar Volume: 329.5±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) =  1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-016  (Modified Grain method)
    Subcooled liquid VP: 5.61E-014 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):  312.8
       log Kow used: 1.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.943 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.553E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.24  (KowWin est)
  Log Kaw used:  -16.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.954
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3883
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3480  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8276  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6414
   Biowin6 (MITI Non-Linear Model):   0.1345
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1947
 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):  7.48E-012 Pa (5.61E-014 mm Hg)
  Log Koa (Koawin est  ): 17.954
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.01E+005 
       Octanol/air (Koa) model:  2.21E+005 
   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 = 147.1092 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.872 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    :  305.2
      Log Koc:  2.485 

 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 = 0.254 (BCF = 1.794)
       log Kow used: 1.24 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.685E+015  hours   (1.119E+014 days)
    Half-Life from Model Lake : 2.929E+016  hours   (1.22E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.000103        1.75         1000       
   Water     43.2            4.32e+003    1000       
   Soil      56.7            8.64e+003    1000       
   Sediment  0.1             3.89e+004    0          
     Persistence Time: 1.83e+003 hr

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