ChemSpider 2D Image | Quassin | C22H28O6

Quassin

  • Molecular FormulaC22H28O6
  • Average mass388.454 Da
  • Monoisotopic mass388.188599 Da
  • ChemSpider ID59014
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(3aR,6aR,7aS,8S,11aS,11bS,11cS)-2,10-Dimethoxy-3,8,11a,11c-tetramethyl-3a,6a,7,7a,8,11a,11b,11c-octahydrodibenzo[de,g]chromene-1,5,11(4H)-trione
2,12-Dimethoxypicrasa-2,12-dien-1,11,16-trion [German] [ACD/IUPAC Name]
2,12-Dimethoxypicrasa-2,12-diene-1,11,16-trione [ACD/IUPAC Name]
2,12-Diméthoxypicrasa-2,12-diène-1,11,16-trione [French] [ACD/IUPAC Name]
200-985-9 [EINECS]
3ab,6ab,7,7aa,8,11a,11ba,11c-Octahydro-2,10-dimethoxy-3,8a,11ab,11cb-tetramethylphenanthro[10,1-bc]pyran-1,5,11(4H)-trione
76-78-8 [RN]
Nigakilactone D
Picrasa-2,12-diene-1,11,16-trione, 2,12-dimethoxy- [ACD/Index Name]
QP1YAK6QGK
More...

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

AIDS026399 [DBID]
AIDS-026399 [DBID]
C08778 [DBID]
NSC 36342 [DBID]
NSC36342 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 586.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.6±3.0 kJ/mol
Flash Point: 255.4±30.2 °C
Index of Refraction: 1.553
Molar Refractivity: 100.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 76.75
ACD/KOC (pH 5.5): 777.94
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 76.75
ACD/KOC (pH 7.4): 777.94
Polar Surface Area: 79 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 45.8±5.0 dyne/cm
Molar Volume: 313.8±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) =  0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-010  (Modified Grain method)
    MP  (exp database):  222 deg C
    Subcooled liquid VP: 1.82E-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):  566.3
       log Kow used: 0.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.836 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 :   1.34E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.282E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.94  (KowWin est)
  Log Kaw used:  -9.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3121
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9944  (months      )
   Biowin4 (Primary Survey Model) :   3.1454  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3842
   Biowin6 (MITI Non-Linear Model):   0.0176
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5525
 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):  2.43E-006 Pa (1.82E-008 mm Hg)
  Log Koa (Koawin est  ): 10.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24 
       Octanol/air (Koa) model:  0.0039 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.238 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 263.2458 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.254 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    42.656250 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.687 Min
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.37
      Log Koc:  1.264 

 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: 0.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.612E+007  hours   (3.588E+006 days)
    Half-Life from Model Lake : 9.394E+008  hours   (3.914E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.00792         0.388        1000       
   Water     46.2            1.44e+003    1000       
   Soil      53.7            2.88e+003    1000       
   Sediment  0.0977          1.3e+004     0          
     Persistence Time: 1.05e+003 hr




                    

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