ChemSpider 2D Image | 1,3,5-Triisopropyl-2-methylbenzene | C16H26

1,3,5-Triisopropyl-2-methylbenzene

  • Molecular FormulaC16H26
  • Average mass218.378 Da
  • Monoisotopic mass218.203445 Da
  • ChemSpider ID203513

More details:

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

1,3,5-Triisopropyl-2-methylbenzene [ACD/IUPAC Name]
1,3,5-Triisopropyl-2-méthylbenzène [French] [ACD/IUPAC Name]
1,3,5-Triisopropyl-2-methylbenzol [German] [ACD/IUPAC Name]
Benzene, 2-methyl-1,3,5-tris(1-methylethyl)- [ACD/Index Name]
6319-85-3 [RN]
70223-10-8 [RN]

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

NSC31925 [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: 261.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 47.9±0.8 kJ/mol
Flash Point: 107.4±14.5 °C
Index of Refraction: 1.487
Molar Refractivity: 73.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.70
ACD/LogD (pH 5.5): 5.75
ACD/BCF (pH 5.5): 13749.46
ACD/KOC (pH 5.5): 31898.68
ACD/LogD (pH 7.4): 5.75
ACD/BCF (pH 7.4): 13749.46
ACD/KOC (pH 7.4): 31898.68
Polar Surface Area: 0 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 28.3±3.0 dyne/cm
Molar Volume: 255.9±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) =  6.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00959  (Modified Grain method)
    Subcooled liquid VP: 0.0105 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):  0.04423
       log Kow used: 6.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.083645 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-002  atm-m3/mole
   Group Method:   6.89E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.230E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.91  (KowWin est)
  Log Kaw used:  0.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8623
   Biowin2 (Non-Linear Model)     :   0.9017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4172  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2585  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0935
   Biowin6 (MITI Non-Linear Model):   0.0889
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4481
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.7607
     BioHC Half-Life (days)     :  57.6399

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.4 Pa (0.0105 mm Hg)
  Log Koa (Koawin est  ): 6.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E-006 
       Octanol/air (Koa) model:  1.12E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.74E-005 
       Mackay model           :  0.000171 
       Octanol/air (Koa) model:  8.93E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.8780 E-12 cm3/molecule-sec
      Half-Life =     0.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.301 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.364E+004
      Log Koc:  4.527 

 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 = 4.619 (BCF = 4.163e+004)
       log Kow used: 6.91 (estimated)

 Volatilization from Water:
    Henry LC:  0.0689 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.521  hours
    Half-Life from Model Lake :      140.5  hours   (5.854 days)

 Removal In Wastewater Treatment:
    Total removal:              94.64  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    88.51  percent
    Total to Air:                5.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.111           6.6          1000       
   Water     2.17            900          1000       
   Soil      30.3            1.8e+003     1000       
   Sediment  67.4            8.1e+003     0          
     Persistence Time: 2.83e+003 hr

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