ChemSpider 2D Image | 1-tert-butylcyclopenta-1,3-diene | C9H14

1-tert-butylcyclopenta-1,3-diene

  • Molecular FormulaC9H14
  • Average mass122.207 Da
  • Monoisotopic mass122.109550 Da
  • ChemSpider ID550148

More details:

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

1-(2-Methyl-2-propanyl)-1,3-cyclopentadien [German] [ACD/IUPAC Name]
1-(2-Methyl-2-propanyl)-1,3-cyclopentadiene [ACD/IUPAC Name]
1-(2-Méthyl-2-propanyl)-1,3-cyclopentadiène [French] [ACD/IUPAC Name]
1,3-Cyclopentadiene, 1-(1,1-dimethylethyl)- [ACD/Index Name]
1-tert-butylcyclopenta-1,3-diene
41539-65-5 [RN]
[41539-65-5] [RN]
1-(tert-Butyl)cyclopenta-1,3-diene
5-(tert-Butyl)cyclopenta-1,3-diene
84857-63-6 [RN]
More...

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

CCRIS 4693 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 148.3±7.0 °C at 760 mmHg
Vapour Pressure: 5.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 36.9±0.8 kJ/mol
Flash Point: 28.2±13.0 °C
Index of Refraction: 1.492
Molar Refractivity: 40.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 377.89
ACD/KOC (pH 5.5): 2434.92
ACD/LogD (pH 7.4): 3.69
ACD/BCF (pH 7.4): 377.89
ACD/KOC (pH 7.4): 2434.92
Polar Surface Area: 0 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 30.8±3.0 dyne/cm
Molar Volume: 139.5±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  138.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -41.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.44  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.95
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  101.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.707E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  0.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5054
   Biowin2 (Non-Linear Model)     :   0.3894
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7170  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5180  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4557
   Biowin6 (MITI Non-Linear Model):   0.4445
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0774
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9425
     BioHC Half-Life (days)     :   8.7597

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.04E+003 Pa (7.8 mm Hg)
  Log Koa (Koawin est  ): 3.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.88E-009 
       Octanol/air (Koa) model:  3.72E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.04E-007 
       Mackay model           :  2.31E-007 
       Octanol/air (Koa) model:  2.98E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 191.0996 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.672 Hrs
   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): 1.67E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  640.2
      Log Koc:  2.806 

 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 = 2.506 (BCF = 320.8)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  0.233 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.131  hours
    Half-Life from Model Lake :        105  hours   (4.376 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.09  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:    22.16  percent
    Total to Air:               76.85  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.396           0.503        1000       
   Water     50.9            900          1000       
   Soil      31.3            1.8e+003     1000       
   Sediment  17.4            8.1e+003     0          
     Persistence Time: 153 hr

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