ChemSpider 2D Image | 1-tert-butyl-4-isopropylbenzene | C13H20

1-tert-butyl-4-isopropylbenzene

  • Molecular FormulaC13H20
  • Average mass176.298 Da
  • Monoisotopic mass176.156494 Da
  • ChemSpider ID55311

More details:

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

1-Isopropyl-4-(2-methyl-2-propanyl)benzene [ACD/IUPAC Name]
1-Isopropyl-4-(2-méthyl-2-propanyl)benzène [French] [ACD/IUPAC Name]
1-Isopropyl-4-(2-methyl-2-propanyl)benzol [German] [ACD/IUPAC Name]
1-tert-butyl-4-isopropylbenzene
Benzene, 1-(1,1-dimethylethyl)-4-(1-methylethyl)- [ACD/Index Name]
4132-49-4 [RN]
MFCD00048298

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 225.8±10.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 44.4±0.8 kJ/mol
Flash Point: 85.9±7.1 °C
Index of Refraction: 1.482
Molar Refractivity: 58.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 5.11
ACD/BCF (pH 5.5): 4515.77
ACD/KOC (pH 5.5): 14376.39
ACD/LogD (pH 7.4): 5.11
ACD/BCF (pH 7.4): 4515.77
ACD/KOC (pH 7.4): 14376.39
Polar Surface Area: 0 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 27.1±3.0 dyne/cm
Molar Volume: 206.2±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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.143  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.523
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2903 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-002  atm-m3/mole
   Group Method:   2.68E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.178E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  0.045  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5344
   Biowin2 (Non-Linear Model)     :   0.3450
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5226  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3714  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2804
   Biowin6 (MITI Non-Linear Model):   0.2100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3591
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3690
     BioHC Half-Life (days)     :  23.3869

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  17.7 Pa (0.133 mm Hg)
  Log Koa (Koawin est  ): 5.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E-007 
       Octanol/air (Koa) model:  5.07E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.11E-006 
       Mackay model           :  1.35E-005 
       Octanol/air (Koa) model:  4.06E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3260 E-12 cm3/molecule-sec
      Half-Life =     1.285 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.416 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.82E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5832
      Log Koc:  3.766 

 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 = 3.426 (BCF = 2667)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  0.0268 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.384  hours
    Half-Life from Model Lake :      126.4  hours   (5.268 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.07  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    65.25  percent
    Total to Air:               29.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.34            30.8         1000       
   Water     6.13            900          1000       
   Soil      62.7            1.8e+003     1000       
   Sediment  29.8            8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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