ChemSpider 2D Image | 9VCT11F572 | C20H18O6

9VCT11F572

  • Molecular FormulaC20H18O6
  • Average mass354.353 Da
  • Monoisotopic mass354.110352 Da
  • ChemSpider ID338514
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(-)-sesamin
1,3-Benzodioxole, 5,5'-[(1R,3aS,4R,6aS)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl]bis- [ACD/Index Name]
13079-95-3 [RN]
5,5'-(1R,3aS,4R,6aS)-Tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diylbis(1,3-benzodioxol) [German] [ACD/IUPAC Name]
5,5'-(1R,3aS,4R,6aS)-Tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diylbis(1,3-benzodioxole) [ACD/IUPAC Name]
5,5'-(1R,3aS,4R,6aS)-Tétrahydro-1H,3H-furo[3,4-c]furane-1,4-diylbis(1,3-benzodioxole) [French] [ACD/IUPAC Name]
9VCT11F572
(+)-Segamin
(+)-Sesamin
(1S,3aR,4S,6aR)-5,5'-(Tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl)bis-1,3-benzodioxole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-00811 [DBID]
AIDS002473 [DBID]
AIDS-002473 [DBID]
C10882 [DBID]
NCI60_024205 [DBID]
NSC 36403 [DBID]
NSC669389 [DBID]
S9314_SIGMA [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 504.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.5±3.0 kJ/mol
Flash Point: 212.3±30.0 °C
Index of Refraction: 1.623
Molar Refractivity: 90.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 129.05
ACD/KOC (pH 5.5): 1128.48
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 129.05
ACD/KOC (pH 7.4): 1128.48
Polar Surface Area: 55 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 61.3±3.0 dyne/cm
Molar Volume: 255.8±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) =  0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-008  (Modified Grain method)
    Subcooled liquid VP: 1.13E-006 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):  1520
       log Kow used: 0.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13882 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.350E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.68  (KowWin est)
  Log Kaw used:  -8.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.5053
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3641  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2780  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1674
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4708
 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):  0.000151 Pa (1.13E-006 mm Hg)
  Log Koa (Koawin est  ): 9.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0199 
       Octanol/air (Koa) model:  0.0011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.418 
       Mackay model           :  0.614 
       Octanol/air (Koa) model:  0.081 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 583.5679 E-12 cm3/molecule-sec
      Half-Life =     0.018 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.197 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    19.279999 E-17 cm3/molecule-sec
      Half-Life =     0.059 Days (at 7E11 mol/cm3)
      Half-Life =      1.427 Hrs
   Fraction sorbed to airborne particulates (phi): 0.516 (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: 0.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.223E+007  hours   (1.759E+006 days)
    Half-Life from Model Lake : 4.607E+008  hours   (1.919E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000684        0.336        1000       
   Water     43.6            900          1000       
   Soil      56.3            1.8e+003     1000       
   Sediment  0.0877          8.1e+003     0          
     Persistence Time: 997 hr




                    

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