ChemSpider 2D Image | 5-(3-Furyl)-12-hydroxy-3,11-dimethyl-6,14,16-trioxapentacyclo[10.3.2.0~2,11~.0~3,8~.0~13,15~]heptadecane-7,17-dione | C20H22O7

5-(3-Furyl)-12-hydroxy-3,11-dimethyl-6,14,16-trioxapentacyclo[10.3.2.02,11.03,8.013,15]heptadecane-7,17-dione

  • Molecular FormulaC20H22O7
  • Average mass374.384 Da
  • Monoisotopic mass374.136566 Da
  • ChemSpider ID146649

More details:

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

5-(3-Furyl)-12-hydroxy-3,11-dimethyl-6,14,16-trioxapentacyclo[10.3.2.02,11.03,8.013,15]heptadecan-7,17-dion [German] [ACD/IUPAC Name]
5-(3-Furyl)-12-hydroxy-3,11-dimethyl-6,14,16-trioxapentacyclo[10.3.2.02,11.03,8.013,15]heptadecane-7,17-dione [ACD/IUPAC Name]
5-(3-Furyl)-12-hydroxy-3,11-diméthyl-6,14,16-trioxapentacyclo[10.3.2.02,11.03,8.013,15]heptadécane-7,17-dione [French] [ACD/IUPAC Name]
9,7-(Epoxymethano)-4H-oxireno[6,7]naphtho[2,1-c]pyran-4,11-dione, 2-(3-furanyl)dodecahydro-7-hydroxy-6a,9b-dimethyl- [ACD/Index Name]
17226-41-4 [RN]
4-Hydroxy-2,3-15,16-diepoxycleroda-13(16),14-dieno-17,12-18-1-biscarbolactone
9,7-(Epoxymethano)-4H-oxireno(6,7)naphtho(2,1-c)pyran-4,11-dione, 2-(3-furanyl)dodecahydro-7-hydroxy-6a,9b-dimethyl-, (2S-(2α,4aα,6aβ,7β,7aβ,8aβ,9α,9aβ,9bα))-
Tinosporide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 600.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.0±3.0 kJ/mol
Flash Point: 317.0±31.5 °C
Index of Refraction: 1.603
Molar Refractivity: 89.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.65
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.85
ACD/KOC (pH 5.5): 54.01
ACD/LogD (pH 7.4): 0.65
ACD/BCF (pH 7.4): 1.85
ACD/KOC (pH 7.4): 54.00
Polar Surface Area: 99 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 58.0±3.0 dyne/cm
Molar Volume: 260.0±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) =  -0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.87E-013  (Modified Grain method)
    Subcooled liquid VP: 4.88E-011 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):  2.561e+004
       log Kow used: -0.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  325.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.50E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.444E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.30  (KowWin est)
  Log Kaw used:  -9.648  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0185
   Biowin2 (Non-Linear Model)     :   0.0602
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0072  (months      )
   Biowin4 (Primary Survey Model) :   3.2954  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6272
   Biowin6 (MITI Non-Linear Model):   0.1713
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6553
 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):  6.51E-009 Pa (4.88E-011 mm Hg)
  Log Koa (Koawin est  ): 9.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  461 
       Octanol/air (Koa) model:  0.000547 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.0419 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.2968 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.113 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    :  107.2
      Log Koc:  2.030 

 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: -0.30 (estimated)

 Volatilization from Water:
    Henry LC:  5.5E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.06E+008  hours   (8.582E+006 days)
    Half-Life from Model Lake : 2.247E+009  hours   (9.362E+007 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       0.117           2.23         1000       
   Water     54.5            1.44e+003    1000       
   Soil      45.3            2.88e+003    1000       
   Sediment  0.106           1.3e+004     0          
     Persistence Time: 774 hr

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