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Search term: MF = 'C_{22}H_{16}O'
ChemSpider 2D Image | (2,3-Diphenyl-2-cyclopropen-1-yl)(phenyl)methanone | C22H16O

(2,3-Diphenyl-2-cyclopropen-1-yl)(phenyl)methanone

  • Molecular FormulaC22H16O
  • Average mass296.362 Da
  • Monoisotopic mass296.120117 Da
  • ChemSpider ID1030068

More details:

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

(2,3-Diphenyl-2-cyclopropen-1-yl)(phenyl)methanon [German] [ACD/IUPAC Name]
(2,3-Diphenyl-2-cyclopropen-1-yl)(phenyl)methanone [ACD/IUPAC Name]
(2,3-Diphényl-2-cyclopropén-1-yl)(phényl)méthanone [French] [ACD/IUPAC Name]
Methanone, (2,3-diphenyl-2-cyclopropen-1-yl)phenyl- [ACD/Index Name]
(2,3-diphenylcycloprop-2-en-1-yl)-phenylmethanone
1,2-Diphenyl-3-benzoylcyclopropene
2892-41-3 [RN]
AC1LONSK
AGN-PC-0K28IE
MCULE-1409288965
More...

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

AB-131/42301686 [DBID]
ZINC01000298 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 436.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.3±3.0 kJ/mol
    Flash Point: 190.4±23.7 °C
    Index of Refraction: 1.664
    Molar Refractivity: 92.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.77
    ACD/LogD (pH 5.5): 5.72
    ACD/BCF (pH 5.5): 13140.74
    ACD/KOC (pH 5.5): 30881.37
    ACD/LogD (pH 7.4): 5.72
    ACD/BCF (pH 7.4): 13140.74
    ACD/KOC (pH 7.4): 30881.37
    Polar Surface Area: 17 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 51.9±3.0 dyne/cm
    Molar Volume: 247.9±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) =  5.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.13E-008  (Modified Grain method)
    Subcooled liquid VP: 1.99E-006 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):  0.1485
       log Kow used: 5.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.063957 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.135E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.78  (KowWin est)
  Log Kaw used:  -6.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.041
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9976
   Biowin2 (Non-Linear Model)     :   0.9769
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5878  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4126  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0839
   Biowin6 (MITI Non-Linear Model):   0.0286
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2933
 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):  0.000265 Pa (1.99E-006 mm Hg)
  Log Koa (Koawin est  ): 12.041
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0113 
       Octanol/air (Koa) model:  0.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.29 
       Mackay model           :  0.475 
       Octanol/air (Koa) model:  0.956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.4729 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.112 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Fraction sorbed to airborne particulates (phi): 0.382 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.607E+005
      Log Koc:  5.416 

 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 = 2.913 (BCF = 818.1)
       log Kow used: 5.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.522E+004  hours   (3134 days)
    Half-Life from Model Lake : 8.207E+005  hours   (3.42E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              90.94  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.18  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       0.000554        0.0255       1000       
   Water     5.25            900          1000       
   Soil      39.4            1.8e+003     1000       
   Sediment  55.3            8.1e+003     0          
     Persistence Time: 2.2e+003 hr

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