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Search term: MF = 'C_{27}H_{20}O_{2}'
ChemSpider 2D Image | 7a-Methyl-2,4,5-triphenylcyclopenta[b]pyran-7(7aH)-one | C27H20O2

7a-Methyl-2,4,5-triphenylcyclopenta[b]pyran-7(7aH)-one

  • Molecular FormulaC27H20O2
  • Average mass376.447 Da
  • Monoisotopic mass376.146332 Da
  • ChemSpider ID2103513

More details:

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

7a-methyl-2,4,5-triphenyl-7,7a-dihydrocyclopenta[b]pyran-7-one
7a-Methyl-2,4,5-triphenylcyclopenta[b]pyran-7(7aH)-on [German] [ACD/IUPAC Name]
7a-Methyl-2,4,5-triphenylcyclopenta[b]pyran-7(7aH)-one [ACD/IUPAC Name]
7a-Méthyl-2,4,5-triphénylcyclopenta[b]pyran-7(7aH)-one [French] [ACD/IUPAC Name]
Cyclopenta[b]pyran-7(7aH)-one, 7a-methyl-2,4,5-triphenyl- [ACD/Index Name]
7a-methyl-2,4,5-triphenyl-7a-hydro-7aH-cyclopenta[2,1-b]pyran-7-one

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

Density: 1.2±0.1 g/cm3
Boiling Point: 588.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 87.9±3.0 kJ/mol
Flash Point: 254.3±23.7 °C
Index of Refraction: 1.684
Molar Refractivity: 114.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.29
ACD/LogD (pH 5.5): 5.35
ACD/BCF (pH 5.5): 6877.85
ACD/KOC (pH 5.5): 19428.52
ACD/LogD (pH 7.4): 5.35
ACD/BCF (pH 7.4): 6877.85
ACD/KOC (pH 7.4): 19428.52
Polar Surface Area: 26 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 55.4±5.0 dyne/cm
Molar Volume: 301.6±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) =  6.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-010  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  0.01895
       log Kow used: 6.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0029229 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.64E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.163E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.27  (KowWin est)
  Log Kaw used:  -7.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4281
   Biowin2 (Non-Linear Model)     :   0.0727
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1900  (months      )
   Biowin4 (Primary Survey Model) :   3.1339  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0849
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1508
 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):  1.85E-006 Pa (1.39E-008 mm Hg)
  Log Koa (Koawin est  ): 13.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62 
       Octanol/air (Koa) model:  19.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 320.0794 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.060 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   127.139999 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.980 Min
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.4E+005
      Log Koc:  5.643 

 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 = 4.127 (BCF = 1.34e+004)
       log Kow used: 6.27 (estimated)

 Volatilization from Water:
    Henry LC:  5.64E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.014E+006  hours   (8.392E+004 days)
    Half-Life from Model Lake : 2.197E+007  hours   (9.155E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.24  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       0.00195         0.17         1000       
   Water     2.32            1.44e+003    1000       
   Soil      34.2            2.88e+003    1000       
   Sediment  63.5            1.3e+004     0          
     Persistence Time: 4.12e+003 hr

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