ChemSpider 2D Image | katsumadain A | C32H28O4

katsumadain A

  • Molecular FormulaC32H28O4
  • Average mass476.562 Da
  • Monoisotopic mass476.198761 Da
  • ChemSpider ID8158025

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,4S)-2-(2-Oxo-4-phenylbutyl)-4-phenyl-7-[(E)-2-phenylvinyl]-3,4-dihydro-2H,5H-pyrano[4,3-b]pyran-5-on [German] [ACD/IUPAC Name]
(2S,4S)-2-(2-Oxo-4-phenylbutyl)-4-phenyl-7-[(E)-2-phenylvinyl]-3,4-dihydro-2H,5H-pyrano[4,3-b]pyran-5-one [ACD/IUPAC Name]
(2S,4S)-2-(2-Oxo-4-phénylbutyl)-4-phényl-7-[(E)-2-phénylvinyl]-3,4-dihydro-2H,5H-pyrano[4,3-b]pyran-5-one [French] [ACD/IUPAC Name]
2H,5H-Pyrano[4,3-b]pyran-5-one, 3,4-dihydro-2-(2-oxo-4-phenylbutyl)-4-phenyl-7-[(E)-2-phenylethenyl]-, (2S,4S)- [ACD/Index Name]
katsumadain A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL480470/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 667.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.1±3.0 kJ/mol
Flash Point: 282.9±31.5 °C
Index of Refraction: 1.644
Molar Refractivity: 139.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 5.40
ACD/BCF (pH 5.5): 7425.61
ACD/KOC (pH 5.5): 20523.96
ACD/LogD (pH 7.4): 5.40
ACD/BCF (pH 7.4): 7425.61
ACD/KOC (pH 7.4): 20523.96
Polar Surface Area: 53 Å2
Polarizability: 55.4±0.5 10-24cm3
Surface Tension: 55.2±5.0 dyne/cm
Molar Volume: 385.9±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) =  5.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-014  (Modified Grain method)
    Subcooled liquid VP: 8.69E-012 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):  0.01408
       log Kow used: 5.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00097723 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 :   1.15E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.636E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.69  (KowWin est)
  Log Kaw used:  -9.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8479
   Biowin2 (Non-Linear Model)     :   0.9521
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1714  (months      )
   Biowin4 (Primary Survey Model) :   3.2348  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0353
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8704
 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):  1.16E-009 Pa (8.69E-012 mm Hg)
  Log Koa (Koawin est  ): 15.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.59E+003 
       Octanol/air (Koa) model:  256 
   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 = 235.4007 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 241.8607 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.545 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.531 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    27.374998 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    28.424999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.005 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.968 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  1.545E+006
      Log Koc:  6.189 

 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 = 3.679 (BCF = 4770)
       log Kow used: 5.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.111E+008  hours   (4.631E+006 days)
    Half-Life from Model Lake : 1.212E+009  hours   (5.052E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              90.25  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.50  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       0.00748         0.523        1000       
   Water     4.32            1.44e+003    1000       
   Soil      43.3            2.88e+003    1000       
   Sediment  52.4            1.3e+004     0          
     Persistence Time: 3.26e+003 hr

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