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Search term: MF = 'C_{24}H_{22}O'
ChemSpider 2D Image | (2E)-1-(4-Biphenylyl)-3-(4-isopropylphenyl)-2-propen-1-one | C24H22O

(2E)-1-(4-Biphenylyl)-3-(4-isopropylphenyl)-2-propen-1-one

  • Molecular FormulaC24H22O
  • Average mass326.431 Da
  • Monoisotopic mass326.167053 Da
  • ChemSpider ID4874527

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-(4-Biphenylyl)-3-(4-isopropylphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-(4-Biphenylyl)-3-(4-isopropylphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-(4-Biphénylyl)-3-(4-isopropylphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-1-(Biphenyl-4-yl)-3-(4-isopropylphenyl)prop-2-en-1-one
2-Propen-1-one, 1-[1,1'-biphenyl]-4-yl-3-[4-(1-methylethyl)phenyl]-, (2E)- [ACD/Index Name]
(2E)-1-(4-phenylphenyl)-3-[4-(propan-2-yl)phenyl]prop-2-en-1-one
(2E)-1-{[1,1'-biphenyl]-4-yl}-3-[4-(propan-2-yl)phenyl]prop-2-en-1-one
(E)-1-(4-phenylphenyl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
1-Biphenyl-4-yl-3-(4-isopropyl-phenyl)-propenone
499183-58-3 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 492.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.0±3.0 kJ/mol
    Flash Point: 214.4±23.7 °C
    Index of Refraction: 1.611
    Molar Refractivity: 105.9±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 7.00
    ACD/LogD (pH 5.5): 5.93
    ACD/BCF (pH 5.5): 18747.92
    ACD/KOC (pH 5.5): 39825.96
    ACD/LogD (pH 7.4): 5.93
    ACD/BCF (pH 7.4): 18747.92
    ACD/KOC (pH 7.4): 39825.96
    Polar Surface Area: 17 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 42.5±3.0 dyne/cm
    Molar Volume: 305.2±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) =  6.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.52E-009  (Modified Grain method)
    Subcooled liquid VP: 3.15E-007 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):  0.01148
       log Kow used: 6.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.006268 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 :   3.46E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.188E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.88  (KowWin est)
  Log Kaw used:  -5.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.729
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7817
   Biowin2 (Non-Linear Model)     :   0.5736
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4025  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2909  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0310
   Biowin6 (MITI Non-Linear Model):   0.0156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9658
 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):  4.2E-005 Pa (3.15E-007 mm Hg)
  Log Koa (Koawin est  ): 12.729
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0714 
       Octanol/air (Koa) model:  1.32 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.721 
       Mackay model           :  0.851 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.8389 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  35.4989 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.909 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.616 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.786 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.698E+005
      Log Koc:  5.826 

 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 = 3.756 (BCF = 5697)
       log Kow used: 6.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.057E+004  hours   (1274 days)
    Half-Life from Model Lake : 3.337E+005  hours   (1.39E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.78  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.01  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       0.0627          6.02         1000       
   Water     2.12            900          1000       
   Soil      32.8            1.8e+003     1000       
   Sediment  65.1            8.1e+003     0          
     Persistence Time: 3.22e+003 hr

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