ChemSpider 2D Image | schisandrin A | C24H32O6

schisandrin A

  • Molecular FormulaC24H32O6
  • Average mass416.507 Da
  • Monoisotopic mass416.219879 Da
  • ChemSpider ID39735

More details:

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

(6R,7S,12aS)-5,6,7,8-Tetrahydro-1,2,3,10,11,12-hexamethoxy-6,7-dimethyldibenzo[a,c]cyclooctene
1,2,3,10,11,12-Hexamethoxy-6,7-dimethyl-5,6,7,8-tetrahydrodibenzo[a,c][8]annulen [German] [ACD/IUPAC Name]
1,2,3,10,11,12-Hexamethoxy-6,7-dimethyl-5,6,7,8-tetrahydrodibenzo[a,c][8]annulene [ACD/IUPAC Name]
1,2,3,10,11,12-Hexaméthoxy-6,7-diméthyl-5,6,7,8-tétrahydrodibenzo[a,c][8]annulène [French] [ACD/IUPAC Name]
61281-38-7 [RN]
69176-53-0 [RN]
Deoxyschizandrin
Dibenzo[a,c]cyclooctene, 5,6,7,8-tetrahydro-1,2,3,10,11,12-hexamethoxy-6,7-dimethyl- [ACD/Index Name]
schisandrin A
63598-55-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

74XQL5DO3S [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 544.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 215.6±30.0 °C
Index of Refraction: 1.520
Molar Refractivity: 117.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.87
ACD/LogD (pH 5.5): 4.65
ACD/BCF (pH 5.5): 2008.85
ACD/KOC (pH 5.5): 8050.95
ACD/LogD (pH 7.4): 4.65
ACD/BCF (pH 7.4): 2008.85
ACD/KOC (pH 7.4): 8050.95
Polar Surface Area: 55 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 385.5±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) =  5.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.7E-010  (Modified Grain method)
    Subcooled liquid VP: 3.48E-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):  0.00323
       log Kow used: 5.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0004972 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-011  atm-m3/mole
   Group Method:   1.12E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.278E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.58  (KowWin est)
  Log Kaw used:  -8.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4501
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7803  (months      )
   Biowin4 (Primary Survey Model) :   3.5725  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5776
   Biowin6 (MITI Non-Linear Model):   0.1578
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9121
 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):  4.64E-006 Pa (3.48E-008 mm Hg)
  Log Koa (Koawin est  ): 14.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.647 
       Octanol/air (Koa) model:  77.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.4799 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.601 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.043E+007
      Log Koc:  7.018 

 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 = 3.596 (BCF = 3940)
       log Kow used: 5.58 (estimated)

 Volatilization from Water:
    Henry LC:  0.000112 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      12.75  hours
    Half-Life from Model Lake :      310.2  hours   (12.93 days)

 Removal In Wastewater Treatment:
    Total removal:              89.28  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.24  percent
    Total to Air:                0.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0241          1.2          1000       
   Water     4.3             1.44e+003    1000       
   Soil      52.9            2.88e+003    1000       
   Sediment  42.8            1.3e+004     0          
     Persistence Time: 2.75e+003 hr

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