ChemSpider 2D Image | Schisandrol A | C24H32O7

Schisandrol A

  • Molecular FormulaC24H32O7
  • Average mass432.507 Da
  • Monoisotopic mass432.214813 Da
  • ChemSpider ID9277234

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(6R,7S)-1,2,3,10,11,12-Hexamethoxy-6,7-dimethyl-5,6,7,8-tetrahydrodibenzo[a,c][8]annulen-6-ol [ACD/IUPAC Name]
(6R,7S)-1,2,3,10,11,12-Hexamethoxy-6,7-dimethyl-5,6,7,8-tetrahydrodibenzo[a,c][8]annulen-6-ol [German] [ACD/IUPAC Name]
(6R,7S)-1,2,3,10,11,12-Hexaméthoxy-6,7-diméthyl-5,6,7,8-tétrahydrodibenzo[a,c][8]annulén-6-ol [French] [ACD/IUPAC Name]
Dibenzo[a,c]cycloocten-6-ol, 5,6,7,8-tetrahydro-1,2,3,10,11,12-hexamethoxy-6,7-dimethyl-, (6R,7S)- [ACD/Index Name]
Schisandrol A
7432-28-2 [RN]
MFCD00905761 [MDL number]
Schisandrin

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

Density: 1.1±0.1 g/cm3
Boiling Point: 576.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.8±3.0 kJ/mol
Flash Point: 302.6±30.1 °C
Index of Refraction: 1.535
Molar Refractivity: 118.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 343.34
ACD/KOC (pH 5.5): 2273.42
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 343.34
ACD/KOC (pH 7.4): 2273.42
Polar Surface Area: 76 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 381.0±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-013  (Modified Grain method)
    Subcooled liquid VP: 3.41E-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):  0.1593
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.044326 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-015  atm-m3/mole
   Group Method:   1.14E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.039E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -13.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2585
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5328  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3959  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5852
   Biowin6 (MITI Non-Linear Model):   0.1668
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5384
 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):  4.55E-009 Pa (3.41E-011 mm Hg)
  Log Koa (Koawin est  ): 17.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  660 
       Octanol/air (Koa) model:  6.68E+004 
   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 = 219.5673 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.585 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.688E+005
      Log Koc:  5.671 

 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 = 2.439 (BCF = 274.6)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.068E+006  hours   (4.45E+004 days)
    Half-Life from Model Lake : 1.165E+007  hours   (4.855E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       0.0113          1.17         1000       
   Water     6.25            4.32e+003    1000       
   Soil      90.4            8.64e+003    1000       
   Sediment  3.31            3.89e+004    0          
     Persistence Time: 4.66e+003 hr

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