ChemSpider 2D Image | 1,2,3,4-Tetrakis(2-methyl-2-propanyl)tricyclo[1.1.0.0~2,4~]butane | C20H36

1,2,3,4-Tetrakis(2-methyl-2-propanyl)tricyclo[1.1.0.02,4]butane

  • Molecular FormulaC20H36
  • Average mass276.500 Da
  • Monoisotopic mass276.281708 Da
  • ChemSpider ID127202

More details:

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

1,2,3,4-Tetrakis(2-methyl-2-propanyl)tricyclo[1.1.0.02,4]butan [German] [ACD/IUPAC Name]
1,2,3,4-Tetrakis(2-methyl-2-propanyl)tricyclo[1.1.0.02,4]butane [ACD/IUPAC Name]
1,2,3,4-Tétrakis(2-méthyl-2-propanyl)tricyclo[1.1.0.02,4]butane [French] [ACD/IUPAC Name]
Tricyclo[1.1.0.02,4]butane, 1,2,3,4-tetrakis(1,1-dimethylethyl)- [ACD/Index Name]
1,2,3,4-tetra-tert-butyltricyclo[1.1.0.0(2,4)]butane
1934041 [Beilstein]
66809-06-1 [RN]
TERT-BUTYLTETRAHEDRANE
tetrakis(1,1-dimethylethyl)tricyclo[1.1.0.0(2,4)]butane
tetrakis(t-butyl)tricyclo[1.1.0.0(2,4)]butane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:36551 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 283.7±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 50.2±0.8 kJ/mol
Flash Point: 126.6±11.7 °C
Index of Refraction: 1.540
Molar Refractivity: 86.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.66
ACD/LogD (pH 5.5): 7.86
ACD/BCF (pH 5.5): 555957.19
ACD/KOC (pH 5.5): 450683.38
ACD/LogD (pH 7.4): 7.86
ACD/BCF (pH 7.4): 555957.19
ACD/KOC (pH 7.4): 450683.38
Polar Surface Area: 0 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 277.0±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) =  8.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0292  (Modified Grain method)
    Subcooled liquid VP: 0.0813 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):  0.0001135
       log Kow used: 8.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1948e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E+000  atm-m3/mole
   Group Method:   1.41E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.360E+001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.94  (KowWin est)
  Log Kaw used:  2.030  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8555
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8912  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2213  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4354
   Biowin6 (MITI Non-Linear Model):   0.1159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7926
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   5.3050
     BioHC Half-Life (days)     : 201828.9531

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  10.8 Pa (0.0813 mm Hg)
  Log Koa (Koawin est  ): 6.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.77E-007 
       Octanol/air (Koa) model:  2E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1E-005 
       Mackay model           :  2.21E-005 
       Octanol/air (Koa) model:  0.00016 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0074 E-12 cm3/molecule-sec
      Half-Life =     5.328 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    63.941 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.61E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.39E+005
      Log Koc:  5.143 

 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 = 2.156 (BCF = 143.1)
       log Kow used: 8.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.62 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.697  hours
    Half-Life from Model Lake :      157.9  hours   (6.581 days)

 Removal In Wastewater Treatment:
    Total removal:              94.35  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    91.49  percent
    Total to Air:                2.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.208           128          1000       
   Water     0.755           4.32e+003    1000       
   Soil      38.7            8.64e+003    1000       
   Sediment  60.3            3.89e+004    0          
     Persistence Time: 1.06e+004 hr

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