ChemSpider 2D Image | 2,3,4,5-Tetrabutyl-2,4-cyclopentadien-1-one | C21H36O

2,3,4,5-Tetrabutyl-2,4-cyclopentadien-1-one

  • Molecular FormulaC21H36O
  • Average mass304.510 Da
  • Monoisotopic mass304.276611 Da
  • ChemSpider ID8885012

More details:

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

2,3,4,5-Tetrabutyl-2,4-cyclopentadien-1-on [German] [ACD/IUPAC Name]
2,3,4,5-Tetrabutyl-2,4-cyclopentadien-1-one [ACD/IUPAC Name]
2,3,4,5-Tétrabutyl-2,4-cyclopentadién-1-one [French] [ACD/IUPAC Name]
2,4-Cyclopentadien-1-one, 2,3,4,5-tetrabutyl- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 409.6±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.2±3.0 kJ/mol
Flash Point: 172.0±14.5 °C
Index of Refraction: 1.471
Molar Refractivity: 96.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 8.76
ACD/LogD (pH 5.5): 7.30
ACD/BCF (pH 5.5): 208512.38
ACD/KOC (pH 5.5): 223362.36
ACD/LogD (pH 7.4): 7.30
ACD/BCF (pH 7.4): 208512.38
ACD/KOC (pH 7.4): 223362.36
Polar Surface Area: 17 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 29.6±3.0 dyne/cm
Molar Volume: 346.1±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) =  8.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-006  (Modified Grain method)
    Subcooled liquid VP: 4.32E-005 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):  0.0005482
       log Kow used: 8.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00045233 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 :   1.25E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.354E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.58  (KowWin est)
  Log Kaw used:  -1.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.872
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0431
   Biowin2 (Non-Linear Model)     :   0.9963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6971  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4624  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5186
   Biowin6 (MITI Non-Linear Model):   0.4501
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8331
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00576 Pa (4.32E-005 mm Hg)
  Log Koa (Koawin est  ): 9.872
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000521 
       Octanol/air (Koa) model:  0.00183 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0185 
       Mackay model           :  0.04 
       Octanol/air (Koa) model:  0.128 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.3869 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.198 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1445.900635 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.141 Min
   Fraction sorbed to airborne particulates (phi): 0.0292 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.169E+005
      Log Koc:  5.068 

 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 = 1.151 (BCF = 14.16)
       log Kow used: 8.58 (estimated)

 Volatilization from Water:
    Henry LC:  0.00125 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.598  hours
    Half-Life from Model Lake :      174.7  hours   (7.278 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00137         0.0189       1000       
   Water     5.72            208          1000       
   Soil      30              416          1000       
   Sediment  64.3            1.87e+003    0          
     Persistence Time: 668 hr

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