ChemSpider 2D Image | (2E)-1,5-Diphenyl-2-penten-1-one | C17H16O

(2E)-1,5-Diphenyl-2-penten-1-one

  • Molecular FormulaC17H16O
  • Average mass236.308 Da
  • Monoisotopic mass236.120117 Da
  • ChemSpider ID9054390

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1,5-Diphenyl-2-penten-1-on [German] [ACD/IUPAC Name]
(2E)-1,5-Diphenyl-2-penten-1-one [ACD/IUPAC Name]
(2E)-1,5-Diphényl-2-pentén-1-one [French] [ACD/IUPAC Name]
2-Penten-1-one, 1,5-diphenyl-, (2E)- [ACD/Index Name]
(2E)-1,5-DIPHENYLPENT-2-EN-1-ONE
(E)-1,5-diphenylpent-2-en-1-one
1,5-DIPHENYLPENT-2-EN-1-ONE
134273-12-4 [RN]
86517-85-3 [RN]
Daphnelantoxin B

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 381.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.0±3.0 kJ/mol
    Flash Point: 165.9±20.9 °C
    Index of Refraction: 1.579
    Molar Refractivity: 74.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.48
    ACD/LogD (pH 5.5): 3.93
    ACD/BCF (pH 5.5): 575.75
    ACD/KOC (pH 5.5): 3291.37
    ACD/LogD (pH 7.4): 3.93
    ACD/BCF (pH 7.4): 575.75
    ACD/KOC (pH 7.4): 3291.37
    Polar Surface Area: 17 Å2
    Polarizability: 29.6±0.5 10-24cm3
    Surface Tension: 41.7±3.0 dyne/cm
    Molar Volume: 224.8±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000101 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):  3.068
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.406 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 :   8.69E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.916E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -4.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.089
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9527
   Biowin2 (Non-Linear Model)     :   0.9669
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6236  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4258  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2151
   Biowin6 (MITI Non-Linear Model):   0.1301
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3166
 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):  0.0135 Pa (0.000101 mm Hg)
  Log Koa (Koawin est  ): 9.089
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000223 
       Octanol/air (Koa) model:  0.000301 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00798 
       Mackay model           :  0.0175 
       Octanol/air (Koa) model:  0.0235 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.6602 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  31.3202 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    4.478 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.098 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.0127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.221E+004
      Log Koc:  4.087 

 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 = 2.033 (BCF = 107.8)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  8.69E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1037  hours   (43.22 days)
    Half-Life from Model Lake : 1.144E+004  hours   (476.9 days)

 Removal In Wastewater Treatment:
    Total removal:              63.15  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.56  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.253           7.56         1000       
   Water     14.2            900          1000       
   Soil      70.9            1.8e+003     1000       
   Sediment  14.7            8.1e+003     0          
     Persistence Time: 1.25e+003 hr

    Click to predict properties on the Chemicalize site


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