ChemSpider 2D Image | (+)-kotanin | C24H22O8

(+)-kotanin

  • Molecular FormulaC24H22O8
  • Average mass438.427 Da
  • Monoisotopic mass438.131470 Da
  • ChemSpider ID31389

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

(+)-kotanin
[8,8'-Bi-2H-1-benzopyran]-2,2'-dione, 4,4',7,7'-tetramethoxy-5,5'-dimethyl- [ACD/Index Name]
4,4',7,7'-Tetramethoxy-5,5'-dimethyl-2H,2'H-8,8'-bichromen-2,2'-dion [German] [ACD/IUPAC Name]
4,4',7,7'-Tetramethoxy-5,5'-dimethyl-2H,2'H-8,8'-bichromene-2,2'-dione [ACD/IUPAC Name]
4,4',7,7'-Tétraméthoxy-5,5'-diméthyl-2H,2'H-8,8'-bichromène-2,2'-dione [French] [ACD/IUPAC Name]
(+)-4,4',7,7'-tetramethoxy-5,5'-dimethyl-2H,2'H-8,8'-bichromene-2,2'-dione
(+)-5,5'-Dimethyl-4,4',7,7'-tetramethoxy-8,8'-bicoumarin
(8,8'-Bi-2H-1-benzopyran)-2,2'-dione, 4,4',7,7'-tetramethoxy-5,5'-dimethyl-, (+)- (9CI)
(8S)-4,4',7,7'-tetramethoxy-5,5'-dimethyl-[8,8'-bi-2H-1-benzopyran]-2,2'-dione
(aS)-(+)-4,4',7,7'-tetramethoxy-5,5'-dimethyl-2H,2'H-8,8'-bichromene-2,2'-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1444290 [DBID]
  • Miscellaneous
    • Chemical Class:

      A member of the class of 8,8'-bicoumarins resulting from the formal oxidative dimerisation of 4,7-dimethoxy-5-methyl-2<element>H</element>-chromen-2-one (the <stereo>S</stereo>-(+) enantiomer). A fung al metabolite, its isolation from <ital>Aspergillus clavatus</ital> was first reported in 1971. ChEBI CHEBI:64454
      A member of the class of 8,8'-bicoumarins resulting from the formal oxidative dimerisation of 4,7-dimethoxy-5-methyl-2H-chromen-2-one (the S-(+) enantiomer). A fung; al metabolite, its isolation from Aspergillus clavatus was first reported in 1971. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:64454

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

Density: 1.4±0.1 g/cm3
Boiling Point: 658.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.9±3.0 kJ/mol
Flash Point: 284.5±31.5 °C
Index of Refraction: 1.621
Molar Refractivity: 112.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 285.36
ACD/KOC (pH 5.5): 1991.47
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 285.36
ACD/KOC (pH 7.4): 1991.47
Polar Surface Area: 90 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 57.7±5.0 dyne/cm
Molar Volume: 321.1±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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-013  (Modified Grain method)
    Subcooled liquid VP: 6.03E-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):  142.5
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  285.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.437E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -10.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0317
   Biowin2 (Non-Linear Model)     :   0.0744
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3517  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6525  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3652
   Biowin6 (MITI Non-Linear Model):   0.0259
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4996
 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):  8.04E-009 Pa (6.03E-011 mm Hg)
  Log Koa (Koawin est  ): 11.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  373 
       Octanol/air (Koa) model:  0.0986 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.888 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 379.8543 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.274 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   772.710022 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      2.136 Min
   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    :  21.37
      Log Koc:  1.330 

 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 = 0.285 (BCF = 1.926)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.057E+009  hours   (4.404E+007 days)
    Half-Life from Model Lake : 1.153E+010  hours   (4.804E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.00241         0.0338       1000       
   Water     44.2            900          1000       
   Soil      55.7            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 670 hr




                    

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