ChemSpider 2D Image | 2,3-Di-tert-butylcycloprop-2-en-1-one | C11H18O

2,3-Di-tert-butylcycloprop-2-en-1-one

  • Molecular FormulaC11H18O
  • Average mass166.260 Da
  • Monoisotopic mass166.135757 Da
  • ChemSpider ID124040

More details:

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

2,3-Bis(2-methyl-2-propanyl)-2-cyclopropen-1-on [German] [ACD/IUPAC Name]
2,3-Bis(2-methyl-2-propanyl)-2-cyclopropen-1-one [ACD/IUPAC Name]
2,3-Bis(2-méthyl-2-propanyl)-2-cyclopropén-1-one [French] [ACD/IUPAC Name]
2,3-Di-tert-butylcycloprop-2-en-1-one
2-Cyclopropen-1-one, 2,3-bis(1,1-dimethylethyl)- [ACD/Index Name]
19985-79-6 [RN]
2,3-ditert-butylcycloprop-2-en-1-one
2-Cyclopropen-1-one,2,3-bis(1,1-dimethylethyl)-
Di-t-butylcyclopropenone
di-tert-butylcycloprop-2-en-1-one
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 221.1±7.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.8±3.0 kJ/mol
Flash Point: 81.0±13.1 °C
Index of Refraction: 1.494
Molar Refractivity: 50.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 304.55
ACD/KOC (pH 5.5): 2086.47
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 304.55
ACD/KOC (pH 7.4): 2086.47
Polar Surface Area: 17 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 35.6±3.0 dyne/cm
Molar Volume: 171.5±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.281  (Modified Grain method)
    Subcooled liquid VP: 0.291 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):  60.09
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.726 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 :   7.34E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.023E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -2.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.073
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3074
   Biowin2 (Non-Linear Model)     :   0.0373
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3850  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2788  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4729
   Biowin6 (MITI Non-Linear Model):   0.3714
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7017
 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):  38.8 Pa (0.291 mm Hg)
  Log Koa (Koawin est  ): 6.073
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.73E-008 
       Octanol/air (Koa) model:  2.9E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.79E-006 
       Mackay model           :  6.19E-006 
       Octanol/air (Koa) model:  2.32E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.4787 E-12 cm3/molecule-sec
      Half-Life =     0.739 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.865 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 4.49E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  130.8
      Log Koc:  2.117 

 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 = 2.030 (BCF = 107.1)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  7.34E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       11.6  hours
    Half-Life from Model Lake :      234.7  hours   (9.778 days)

 Removal In Wastewater Treatment:
    Total removal:              17.19  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.79  percent
    Total to Air:                3.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.792           15.9         1000       
   Water     14.6            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  1.19            8.1e+003     0          
     Persistence Time: 995 hr

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