ChemSpider 2D Image | Cascarillin E | C23H34O7

Cascarillin E

  • Molecular FormulaC23H34O7
  • Average mass422.512 Da
  • Monoisotopic mass422.230438 Da
  • ChemSpider ID552404
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(2S,2'S,3S,3'R,4a'R,5R,5'S,6'R,8a'S)-5-(3-Furyl)-5',6'-dihydroxy-2-methoxy-2',4a',5'-trimethyldecahydro-2'H-spiro[furan-3,1'-naphthalen]-3'-yl acetate [ACD/IUPAC Name]
(2S,2'S,3S,3'R,4a'R,5R,5'S,6'R,8a'S)-5-(3-Furyl)-5',6'-dihydroxy-2-methoxy-2',4a',5'-trimethyldecahydro-2'H-spiro[furan-3,1'-naphthalen]-3'-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (2S,2'S,3S,3'R,4a'R,5R,5'S,6'R,8a'S)-5-(3-furyl)-5',6'-dihydroxy-2-méthoxy-2',4a',5'-triméthyldécahydro-2'H-spiro[furan-3,1'-naphthalen]-3'-yle [French] [ACD/IUPAC Name]
Cascarillin E
Spiro[furan-3(2H),1'(2'H)-naphthalene]-3',5',6'-triol, 5-(3-furanyl)decahydro-2-methoxy-2',4'a,5'-trimethyl-, 3'-acetate, (2S,2'S,3S,3'R,4a'R,5R,5'S,6'R,8a'S)- [ACD/Index Name]
(2R,2'R,3R,3'S,4a'S,5'R,6'S,8a'R)-5-(3-furyl)-5',6'-dihydroxy-2-methoxy-2',4a',5'-trimethyldecahydro-2'H-spiro[furan-3,1'-naphthalen]-3'-yl rel-acetate
rel-(3R,4S,5R,7R,8S,9R,10S,12R,20S)-7-acetoxy-15,16,12,20-diepoxy-3,4-dihydroxy-20-methoxyneocleroda-13(16),14-diene
Spiro[furan-3(2H),1'(2'H)-naphthalene]-3',5',6'-triol, 5-(3-furanyl)decahydro-2-methoxy-2',4'a,5'-trimethyl-, 3'-acetate, (2S,2'S,3S,3'R,4a'R,5'S,6'R,8a'S)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 518.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.3±3.0 kJ/mol
Flash Point: 267.3±30.1 °C
Index of Refraction: 1.555
Molar Refractivity: 109.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 66.16
ACD/KOC (pH 5.5): 699.54
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.16
ACD/KOC (pH 7.4): 699.54
Polar Surface Area: 98 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 50.4±5.0 dyne/cm
Molar Volume: 341.0±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-012  (Modified Grain method)
    Subcooled liquid VP: 1.61E-010 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):  3.229
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  277.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.39E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.340E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -12.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.840
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3672
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9119  (months      )
   Biowin4 (Primary Survey Model) :   3.1167  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3239
   Biowin6 (MITI Non-Linear Model):   0.0145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3104
 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):  2.15E-008 Pa (1.61E-010 mm Hg)
  Log Koa (Koawin est  ): 15.840
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  140 
       Octanol/air (Koa) model:  1.7E+003 
   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 = 161.1143 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.797 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    :  17.02
      Log Koc:  1.231 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.014E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.184  days   
  Kb Half-Life at pH 7:       7.288  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.858 (BCF = 72.08)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  7.39E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.629E+011  hours   (6.785E+009 days)
    Half-Life from Model Lake : 1.777E+012  hours   (7.402E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       0.000269        1.59         1000       
   Water     9.62            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.526           1.3e+004     0          
     Persistence Time: 2.78e+003 hr




                    

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