ChemSpider 2D Image | 1,2,4-Tributylbenzene | C18H30

1,2,4-Tributylbenzene

  • Molecular FormulaC18H30
  • Average mass246.431 Da
  • Monoisotopic mass246.234756 Da
  • ChemSpider ID25068

More details:

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

1,2,4-Tributylbenzene [ACD/IUPAC Name]
1,2,4-Tributylbenzène [French] [ACD/IUPAC Name]
1,2,4-Tributylbenzol [German] [ACD/IUPAC Name]
Benzene, 1,2,4-tributyl- [ACD/Index Name]
14800-16-9 [RN]
BENZENE,1,2,4-TRIBUTYL-

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

Density: 0.9±0.1 g/cm3
Boiling Point: 327.3±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 54.7±0.8 kJ/mol
Flash Point: 147.8±7.8 °C
Index of Refraction: 1.488
Molar Refractivity: 82.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 8.38
ACD/LogD (pH 5.5): 6.66
ACD/BCF (pH 5.5): 67763.46
ACD/KOC (pH 5.5): 99909.68
ACD/LogD (pH 7.4): 6.66
ACD/BCF (pH 7.4): 67763.46
ACD/KOC (pH 7.4): 99909.68
Polar Surface Area: 0 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 30.8±3.0 dyne/cm
Molar Volume: 286.9±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) =  8.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  324.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000184  (Modified Grain method)
    Subcooled liquid VP: 0.000528 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):  0.003272
       log Kow used: 8.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0016462 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.27E-002  atm-m3/mole
   Group Method:   1.94E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.823E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.05  (KowWin est)
  Log Kaw used:  0.579  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.471
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1195
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3250  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0938  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1343
   Biowin6 (MITI Non-Linear Model):   0.1227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8515
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1718
     BioHC Half-Life (days)     :  14.8538

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0704 Pa (0.000528 mm Hg)
  Log Koa (Koawin est  ): 7.471
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.26E-005 
       Octanol/air (Koa) model:  7.26E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00154 
       Mackay model           :  0.0034 
       Octanol/air (Koa) model:  0.000581 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.3015 E-12 cm3/molecule-sec
      Half-Life =     0.407 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.880 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00247 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.038E+005
      Log Koc:  5.309 

 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 = 1.865 (BCF = 73.27)
       log Kow used: 8.05 (estimated)

 Volatilization from Water:
    Henry LC:  0.194 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.607  hours
    Half-Life from Model Lake :      149.2  hours   (6.215 days)

 Removal In Wastewater Treatment:
    Total removal:              94.20  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    92.20  percent
    Total to Air:                1.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.617           9.76         1000       
   Water     5.73            208          1000       
   Soil      29.9            416          1000       
   Sediment  63.7            1.87e+003    0          
     Persistence Time: 669 hr

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