ChemSpider 2D Image | 1,3-Bis(2-methyl-2-propanyl)-1,3-cyclopentadiene | C13H22

1,3-Bis(2-methyl-2-propanyl)-1,3-cyclopentadiene

  • Molecular FormulaC13H22
  • Average mass178.314 Da
  • Monoisotopic mass178.172150 Da
  • ChemSpider ID127541

More details:

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

1,3-Bis(2-methyl-2-propanyl)-1,3-cyclopentadien [German] [ACD/IUPAC Name]
1,3-Bis(2-methyl-2-propanyl)-1,3-cyclopentadiene [ACD/IUPAC Name]
1,3-Bis(2-méthyl-2-propanyl)-1,3-cyclopentadiène [French] [ACD/IUPAC Name]
1,3-Cyclopentadiene, 1,3-bis(1,1-dimethylethyl)- [ACD/Index Name]
1,3-Cyclopentadiene,1,3-bis(1,1-dimethylethyl)-
1,3-di-t-butylcyclopentadiene
1,3-DITERT-BUTYLCYCLOPENTA-1,3-DIENE
73046-16-9 [RN]
Di-tert-butylcyclopentadiene
MFCD00232939

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 219.6±7.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 43.7±0.8 kJ/mol
    Flash Point: 77.2±13.0 °C
    Index of Refraction: 1.487
    Molar Refractivity: 58.6±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.42
    ACD/LogD (pH 5.5): 5.00
    ACD/BCF (pH 5.5): 3718.63
    ACD/KOC (pH 5.5): 12510.48
    ACD/LogD (pH 7.4): 5.00
    ACD/BCF (pH 7.4): 3718.63
    ACD/KOC (pH 7.4): 12510.48
    Polar Surface Area: 0 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 31.2±3.0 dyne/cm
    Molar Volume: 203.8±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) =  6.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.506  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.106
       log Kow used: 6.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2545 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.54E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.120E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.07  (KowWin est)
  Log Kaw used:  1.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.527
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2948
   Biowin2 (Non-Linear Model)     :   0.0488
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3809  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2836  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3514
   Biowin6 (MITI Non-Linear Model):   0.1956
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5769
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3330
     BioHC Half-Life (days)     :  21.5278

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  62 Pa (0.465 mm Hg)
  Log Koa (Koawin est  ): 4.527
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.84E-008 
       Octanol/air (Koa) model:  8.26E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.75E-006 
       Mackay model           :  3.87E-006 
       Octanol/air (Koa) model:  6.61E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 261.6014 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.438 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Fraction sorbed to airborne particulates (phi): 2.81E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4569
      Log Koc:  3.660 

 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 = 3.977 (BCF = 9475)
       log Kow used: 6.07 (estimated)

 Volatilization from Water:
    Henry LC:  0.854 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.364  hours
    Half-Life from Model Lake :      126.8  hours   (5.285 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.46  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    61.00  percent
    Total to Air:               38.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.022           0.442        1000       
   Water     4.12            900          1000       
   Soil      29.3            1.8e+003     1000       
   Sediment  66.6            8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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