ChemSpider 2D Image | 4-ISOBUTYLSTYRENE | C12H16

4-ISOBUTYLSTYRENE

  • Molecular FormulaC12H16
  • Average mass160.255 Da
  • Monoisotopic mass160.125198 Da
  • ChemSpider ID500884

More details:

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

1-Isobutyl-4-vinylbenzene [ACD/IUPAC Name]
1-Isobutyl-4-vinylbenzène [French] [ACD/IUPAC Name]
1-Isobutyl-4-vinylbenzol [German] [ACD/IUPAC Name]
4-ISOBUTYLSTYRENE
63444-56-4 [RN]
Benzene, 1-ethenyl-4-(2-methylpropyl)- [ACD/Index Name]
[63444-56-4] [RN]
1-ethenyl-4-(2-methylpropyl)Benzene
1-isobutyl-4-vinyl-benzene
MFCD18976388
More...

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1230 (estimated with error: 55) NIST Spectra mainlib_162703

    • Retention Index (Linear):

      1228 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 40 C; End T: 250 C; End time: 5 min; Start time: 0.2 min; CAS no: 63444564; Active phase: HP-1; Phase thickness: 0.3 um; Data type: Linear RI; Authors: Caviglioli, G.; Valeria, P.; Brunella, P.; Sergio, C.; Attilia, A.; Gaetano, B., Identification of degradation products of Ibuprofen arising from oxidative and thermal treatments, J. Pharm. Biomed. Anal., 30, 2002, 499-509.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 227.1±10.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 44.5±0.8 kJ/mol
Flash Point: 84.9±7.6 °C
Index of Refraction: 1.528
Molar Refractivity: 56.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 1134.21
ACD/KOC (pH 5.5): 5347.47
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 1134.21
ACD/KOC (pH 7.4): 5347.47
Polar Surface Area: 0 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 30.2±3.0 dyne/cm
Molar Volume: 181.6±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  216.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.154  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0138 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:   1.12E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.495E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -0.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7259
   Biowin2 (Non-Linear Model)     :   0.7875
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7702  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5480  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1813
   Biowin6 (MITI Non-Linear Model):   0.1518
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2130
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8285
     BioHC Half-Life (days)     :   6.7376

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  19.1 Pa (0.143 mm Hg)
  Log Koa (Koawin est  ): 5.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57E-007 
       Octanol/air (Koa) model:  5.82E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.68E-006 
       Mackay model           :  1.26E-005 
       Octanol/air (Koa) model:  4.66E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.7247 E-12 cm3/molecule-sec
      Half-Life =     0.308 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.696 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): 9.14E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4620
      Log Koc:  3.665 

 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 = 3.028 (BCF = 1068)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  0.0112 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.358  hours
    Half-Life from Model Lake :        121  hours   (5.04 days)

 Removal In Wastewater Treatment:
    Total removal:              89.86  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    53.80  percent
    Total to Air:               35.74  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.727           4.73         1000       
   Water     14              360          1000       
   Soil      74              720          1000       
   Sediment  11.3            3.24e+003    0          
     Persistence Time: 437 hr

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