ChemSpider 2D Image | (2E,5E)-2,5-Bis(2-propoxybenzylidene)cyclopentanone | C25H28O3


  • Molecular FormulaC25H28O3
  • Average mass376.488 Da
  • Monoisotopic mass376.203857 Da
  • ChemSpider ID4866447
  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,5E)-2,5-Bis(2-propoxybenzyliden)cyclopentanon [German] [ACD/IUPAC Name]
(2E,5E)-2,5-Bis(2-propoxybenzylidene)cyclopentanone [ACD/IUPAC Name]
(2E,5E)-2,5-Bis(2-propoxybenzylidène)cyclopentanone [French] [ACD/IUPAC Name]
Cyclopentanone, 2,5-bis[(2-propoxyphenyl)methylene]-, (2E,5E)- [ACD/Index Name]
445254-56-8 [RN]

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

AK-968/14002437 [DBID]
ZINC04614246 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 560.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.4±3.0 kJ/mol
    Flash Point: 285.8±16.5 °C
    Index of Refraction: 1.612
    Molar Refractivity: 116.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 7.68
    ACD/LogD (pH 5.5): 5.91
    ACD/BCF (pH 5.5): 18091.53
    ACD/KOC (pH 5.5): 38822.86
    ACD/LogD (pH 7.4): 5.91
    ACD/BCF (pH 7.4): 18091.53
    ACD/KOC (pH 7.4): 38822.86
    Polar Surface Area: 36 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 47.5±3.0 dyne/cm
    Molar Volume: 334.8±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) =  7.13
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  488.90  (Adapted Stein & Brown method)
        Melting Pt (deg C):  202.40  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.99E-010  (Modified Grain method)
        Subcooled liquid VP: 5.23E-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):  0.003483
           log Kow used: 7.13 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.00037484 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 :   3.25E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.942E-008 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  7.13  (KowWin est)
      Log Kaw used:  -7.877  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.007
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8390
       Biowin2 (Non-Linear Model)     :   0.8463
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2284  (months      )
       Biowin4 (Primary Survey Model) :   3.4366  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4163
       Biowin6 (MITI Non-Linear Model):   0.1657
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.4055
     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):  6.97E-006 Pa (5.23E-008 mm Hg)
      Log Koa (Koawin est  ): 15.007
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.43 
           Octanol/air (Koa) model:  249 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.94 
           Mackay model           :  0.972 
           Octanol/air (Koa) model:  1 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 123.6230 E-12 cm3/molecule-sec
          Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.038 Hrs
       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
       Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  2.436E+005
          Log Koc:  5.387 
     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 = 4.632 (BCF = 4.287e+004)
           log Kow used: 7.13 (estimated)
     Volatilization from Water:
        Henry LC:  3.25E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.496E+006  hours   (1.456E+005 days)
        Half-Life from Model Lake : 3.813E+007  hours   (1.589E+006 days)
     Removal In Wastewater Treatment:
        Total removal:              93.89  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    93.12  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       0.00486         0.678        1000       
       Water     1.45            1.44e+003    1000       
       Soil      34.1            2.88e+003    1000       
       Sediment  64.4            1.3e+004     0          
         Persistence Time: 4.97e+003 hr

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