ChemSpider 2D Image | 2,5-DIETHYL-3,4-DIPHENYLCYCLOPENTADIENONE | C21H20O

2,5-DIETHYL-3,4-DIPHENYLCYCLOPENTADIENONE

  • Molecular FormulaC21H20O
  • Average mass288.383 Da
  • Monoisotopic mass288.151428 Da
  • ChemSpider ID93906

More details:

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

2,4-Cyclopentadien-1-one, 2,5-diethyl-3,4-diphenyl- [ACD/Index Name]
2,5-Diethyl-3,4-diphenyl-2,4-cyclopentadien-1-on [German] [ACD/IUPAC Name]
2,5-Diethyl-3,4-diphenyl-2,4-cyclopentadien-1-one [ACD/IUPAC Name]
2,5-Diéthyl-3,4-diphényl-2,4-cyclopentadién-1-one [French] [ACD/IUPAC Name]
2,5-diethyl-3,4-diphenylcyclopenta-2,4-dien-1-one
2,5-DIETHYL-3,4-DIPHENYL-CYCLOPENTA-2,4-DIENONE
2,5-DIETHYL-3,4-DIPHENYLCYCLOPENTADIENONE
51932-77-5 [RN]
MFCD00013748 [MDL number]
2-(1-cyclohexenyl)butanoic acid ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC02170340 [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: 447.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.6±3.0 kJ/mol
Flash Point: 195.6±23.7 °C
Index of Refraction: 1.588
Molar Refractivity: 89.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.41
ACD/LogD (pH 5.5): 5.99
ACD/BCF (pH 5.5): 20905.71
ACD/KOC (pH 5.5): 43055.76
ACD/LogD (pH 7.4): 5.99
ACD/BCF (pH 7.4): 20905.71
ACD/KOC (pH 7.4): 43055.76
Polar Surface Area: 17 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 267.3±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) =  6.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-007  (Modified Grain method)
    Subcooled liquid VP: 3.72E-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):  0.08884
       log Kow used: 6.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01607 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 :   5.98E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.176E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.10  (KowWin est)
  Log Kaw used:  -5.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8733
   Biowin2 (Non-Linear Model)     :   0.8868
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5834  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4192  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1537
   Biowin6 (MITI Non-Linear Model):   0.0538
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1809
 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):  0.000496 Pa (3.72E-006 mm Hg)
  Log Koa (Koawin est  ): 11.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00605 
       Octanol/air (Koa) model:  0.126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.179 
       Mackay model           :  0.326 
       Octanol/air (Koa) model:  0.91 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.7439 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.633 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  4928.040039 E-17 cm3/molecule-sec
      Half-Life =     0.000 Days (at 7E11 mol/cm3)
      Half-Life =      0.335 Min
   Fraction sorbed to airborne particulates (phi): 0.253 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.272E+005
      Log Koc:  5.105 

 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 = 3.996 (BCF = 9900)
       log Kow used: 6.10 (estimated)

 Volatilization from Water:
    Henry LC:  5.98E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.663E+004  hours   (692.8 days)
    Half-Life from Model Lake : 1.815E+005  hours   (7564 days)

 Removal In Wastewater Treatment:
    Total removal:              92.54  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.77  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       0.000106        0.00557      1000       
   Water     3.71            900          1000       
   Soil      34.1            1.8e+003     1000       
   Sediment  62.2            8.1e+003     0          
     Persistence Time: 2.54e+003 hr

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