ChemSpider 2D Image | 1,3,5-Tris(2-methyl-2-propanyl)pentalene | C20H30

1,3,5-Tris(2-methyl-2-propanyl)pentalene

  • Molecular FormulaC20H30
  • Average mass270.452 Da
  • Monoisotopic mass270.234741 Da
  • ChemSpider ID125896

More details:

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

1,3,5-Tris(2-methyl-2-propanyl)pentalen [German] [ACD/IUPAC Name]
1,3,5-Tris(2-methyl-2-propanyl)pentalene [ACD/IUPAC Name]
1,3,5-Tris(2-méthyl-2-propanyl)pentalène [French] [ACD/IUPAC Name]
Pentalene, 1,3,5-tris(1,1-dimethylethyl)- [ACD/Index Name]
1,3,5-TRITERT-BUTYLPENTALENE
50356-52-0 [RN]
Pentalene,1,3,5-tris(1,1-dimethylethyl)-

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

Density: 0.9±0.1 g/cm3
Boiling Point: 381.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 60.5±0.8 kJ/mol
Flash Point: 172.9±13.6 °C
Index of Refraction: 1.518
Molar Refractivity: 89.1±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.37
ACD/LogD (pH 5.5): 6.80
ACD/BCF (pH 5.5): 87271.35
ACD/KOC (pH 5.5): 119744.52
ACD/LogD (pH 7.4): 6.80
ACD/BCF (pH 7.4): 87271.35
ACD/KOC (pH 7.4): 119744.52
Polar Surface Area: 0 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 30.9±5.0 dyne/cm
Molar Volume: 293.8±5.0 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) =  8.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000522  (Modified Grain method)
    Subcooled liquid VP: 0.00214 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):  0.0003963
       log Kow used: 8.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013836 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.687E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.34  (KowWin est)
  Log Kaw used:  1.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0670
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9651  (months      )
   Biowin4 (Primary Survey Model) :   2.9972  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1326
   Biowin6 (MITI Non-Linear Model):   0.0214
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1033
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.2032
     BioHC Half-Life (days)     : 159.6432

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.285 Pa (0.00214 mm Hg)
  Log Koa (Koawin est  ): 6.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E-005 
       Octanol/air (Koa) model:  8.59E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00038 
       Mackay model           :  0.00084 
       Octanol/air (Koa) model:  6.87E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 336.2037 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.906 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.620000 E-17 cm3/molecule-sec
      Half-Life =     0.707 Days (at 7E11 mol/cm3)
      Half-Life =     16.978 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00061 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.046E+005
      Log Koc:  5.311 

 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 = 2.971 (BCF = 936.1)
       log Kow used: 8.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.53 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.679  hours
    Half-Life from Model Lake :      156.2  hours   (6.509 days)

 Removal In Wastewater Treatment:
    Total removal:              94.71  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    89.41  percent
    Total to Air:                4.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00761         0.731        1000       
   Water     1.41            1.44e+003    1000       
   Soil      29.5            2.88e+003    1000       
   Sediment  69.1            1.3e+004     0          
     Persistence Time: 4.64e+003 hr

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