ChemSpider 2D Image | pseudo-Semiglabrin | C23H20O6

pseudo-Semiglabrin

  • Molecular FormulaC23H20O6
  • Average mass392.401 Da
  • Monoisotopic mass392.125977 Da
  • ChemSpider ID8583623
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(7aS,10S,10aR)-9,9-Dimethyl-4-oxo-2-phenyl-7a,9,10,10a-tetrahydro-4H-furo[3',2':4,5]furo[2,3-h]chromen-10-yl acetate [ACD/IUPAC Name]
(7aS,10S,10aR)-9,9-Dimethyl-4-oxo-2-phenyl-7a,9,10,10a-tetrahydro-4H-furo[3',2':4,5]furo[2,3-h]chromen-10-yl-acetat [German] [ACD/IUPAC Name]
4H-Furo[3',2':4,5]furo[2,3-h]-1-benzopyran-4-one, 10-(acetyloxy)-7a,9,10,10a-tetrahydro-9,9-dimethyl-2-phenyl-, (7aS,10S,10aR)- [ACD/Index Name]
Acétate de (7aS,10S,10aR)-9,9-diméthyl-4-oxo-2-phényl-7a,9,10,10a-tétrahydro-4H-furo[3',2':4,5]furo[2,3-h]chromén-10-yle [French] [ACD/IUPAC Name]
pseudo-Semiglabrin
(-)-Pseudosemiglabrin
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL517326/
Pseudosemiglabrin

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

Density: 1.4±0.1 g/cm3
Boiling Point: 517.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.9±3.0 kJ/mol
Flash Point: 225.9±30.2 °C
Index of Refraction: 1.642
Molar Refractivity: 103.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 357.77
ACD/KOC (pH 5.5): 2341.38
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 357.77
ACD/KOC (pH 7.4): 2341.38
Polar Surface Area: 71 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 58.6±5.0 dyne/cm
Molar Volume: 285.5±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.25E-010  (Modified Grain method)
    Subcooled liquid VP: 3.89E-008 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):  54.15
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.103 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.052E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -11.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3562
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2336  (months      )
   Biowin4 (Primary Survey Model) :   3.3106  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1764
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0898
 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):  5.19E-006 Pa (3.89E-008 mm Hg)
  Log Koa (Koawin est  ): 13.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.578 
       Octanol/air (Koa) model:  5.52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 318.5951 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.172 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    28.600000 E-17 cm3/molecule-sec
      Half-Life =     0.040 Days (at 7E11 mol/cm3)
      Half-Life =     57.701 Min
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.31
      Log Koc:  1.420 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.210E-003  L/mol-sec
  Kb Half-Life at pH 8:      18.155  years  
  Kb Half-Life at pH 7:     181.548  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.922 (BCF = 8.364)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.284E+009  hours   (3.452E+008 days)
    Half-Life from Model Lake : 9.037E+010  hours   (3.766E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  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       3.09e-005       0.438        1000       
   Water     20.9            1.44e+003    1000       
   Soil      79              2.88e+003    1000       
   Sediment  0.0949          1.3e+004     0          
     Persistence Time: 2e+003 hr




                    

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