ChemSpider 2D Image | 6-Benzoyl-5-hydroxy-2,2-dimethyl-10-phenyl-2H,8H-pyrano[2,3-f]chromen-8-one | C27H20O5

6-Benzoyl-5-hydroxy-2,2-dimethyl-10-phenyl-2H,8H-pyrano[2,3-f]chromen-8-one

  • Molecular FormulaC27H20O5
  • Average mass424.445 Da
  • Monoisotopic mass424.131073 Da
  • ChemSpider ID4509044

More details:

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

2H,8H-Benzo[1,2-b:3,4-b']dipyran-8-one, 6-benzoyl-5-hydroxy-2,2-dimethyl-10-phenyl- [ACD/Index Name]
6-Benzoyl-5-hydroxy-2,2-dimethyl-10-phenyl-2H,8H-pyrano[2,3-f]chromen-8-on [German] [ACD/IUPAC Name]
6-Benzoyl-5-hydroxy-2,2-dimethyl-10-phenyl-2H,8H-pyrano[2,3-f]chromen-8-one [ACD/IUPAC Name]
6-Benzoyl-5-hydroxy-2,2-diméthyl-10-phényl-2H,8H-pyrano[2,3-f]chromén-8-one [French] [ACD/IUPAC Name]
Calanone
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL518283/
Me 122592 (CONTAINS Calanone)

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

AIDS093372 [DBID]
AIDS-093372 [DBID]
NSC692941 [DBID]
NSC-N26825 [DBID]
NSC-N5523 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 653.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.8±3.0 kJ/mol
Flash Point: 226.0±25.0 °C
Index of Refraction: 1.649
Molar Refractivity: 118.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 8.28
ACD/LogD (pH 5.5): 6.00
ACD/BCF (pH 5.5): 16805.41
ACD/KOC (pH 5.5): 27931.85
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 368.19
ACD/KOC (pH 7.4): 611.96
Polar Surface Area: 73 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 325.4±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) =  5.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-014  (Modified Grain method)
    Subcooled liquid VP: 3.99E-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):  0.1384
       log Kow used: 5.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39152 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.09E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.116E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.59  (KowWin est)
  Log Kaw used:  -10.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0465
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2091  (months      )
   Biowin4 (Primary Survey Model) :   3.4152  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3395
   Biowin6 (MITI Non-Linear Model):   0.0515
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3571
 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):  5.32E-010 Pa (3.99E-012 mm Hg)
  Log Koa (Koawin est  ): 16.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.64E+003 
       Octanol/air (Koa) model:  5.71E+003 
   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 = 287.9070 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.749 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    27.299999 E-17 cm3/molecule-sec
      Half-Life =     0.042 Days (at 7E11 mol/cm3)
      Half-Life =      1.007 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.874E+005
      Log Koc:  5.588 

 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 = 2.763 (BCF = 579.6)
       log Kow used: 5.59 (estimated)

 Volatilization from Water:
    Henry LC:  4.09E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.949E+009  hours   (1.229E+008 days)
    Half-Life from Model Lake : 3.217E+010  hours   (1.341E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              89.31  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.56  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       0.00708         0.473        1000       
   Water     4.85            1.44e+003    1000       
   Soil      45.9            2.88e+003    1000       
   Sediment  49.2            1.3e+004     0          
     Persistence Time: 3.1e+003 hr

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