ChemSpider 2D Image | 4-TERT-BUTYLSTYLENE | C12H16

4-TERT-BUTYLSTYLENE

  • Molecular FormulaC12H16
  • Average mass160.255 Da
  • Monoisotopic mass160.125198 Da
  • ChemSpider ID14866

More details:

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

1-(2-Methyl-2-propanyl)-4-vinylbenzene [ACD/IUPAC Name]
1-(2-Méthyl-2-propanyl)-4-vinylbenzène [French] [ACD/IUPAC Name]
1-(2-Methyl-2-propanyl)-4-vinylbenzol [German] [ACD/IUPAC Name]
1746-23-2 [RN]
1-tert-butyl-4-ethenylbenzene
1-tert-butyl-4-vinylbenzene
217-126-9 [EINECS]
4-TERT-BUTYLSTYLENE
4-Tert-Butylstyrene
Benzene, 1-(1,1-dimethylethyl)-4-ethenyl- [ACD/Index Name]
More...

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

9PCT9CBW0V [DBID]
MFCD00065126 [DBID]
369705_ALDRICH [DBID]
523933_ALDRICH [DBID]
UNII:9PCT9CBW0V [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: 212.6±10.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 43.1±0.8 kJ/mol
Flash Point: 75.4±7.6 °C
Index of Refraction: 1.522
Molar Refractivity: 55.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1409.67
ACD/KOC (pH 5.5): 6247.93
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1409.67
ACD/KOC (pH 7.4): 6247.93
Polar Surface Area: 0 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 28.4±3.0 dyne/cm
Molar Volume: 182.1±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.227  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.384
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4263 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.14E-003  atm-m3/mole
   Group Method:   6.14E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.891E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -0.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4873
   Biowin2 (Non-Linear Model)     :   0.2709
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6329  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4631  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3557
   Biowin6 (MITI Non-Linear Model):   0.2540
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3392
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9377
     BioHC Half-Life (days)     :   8.6644

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  27.9 Pa (0.209 mm Hg)
  Log Koa (Koawin est  ): 5.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E-007 
       Octanol/air (Koa) model:  5.31E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.89E-006 
       Mackay model           :  8.61E-006 
       Octanol/air (Koa) model:  4.25E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.8405 E-12 cm3/molecule-sec
      Half-Life =     0.347 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.162 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 6.25E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3695
      Log Koc:  3.568 

 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 = 2.999 (BCF = 998.8)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  0.00614 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.413  hours
    Half-Life from Model Lake :      121.6  hours   (5.065 days)

 Removal In Wastewater Treatment:
    Total removal:              85.38  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    56.04  percent
    Total to Air:               28.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.381           5.09         1000       
   Water     8.03            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  11.8            8.1e+003     0          
     Persistence Time: 982 hr

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