ChemSpider 2D Image | Benzene, tetraethyl- | C14H22

Benzene, tetraethyl-

  • Molecular FormulaC14H22
  • Average mass190.324 Da
  • Monoisotopic mass190.172150 Da
  • ChemSpider ID33602

More details:

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

1,2,3,4-Tetraethylbenzene [ACD/IUPAC Name]
1,2,3,4-Tétraéthylbenzène [French] [ACD/IUPAC Name]
1,2,3,4-Tetraethylbenzol [German] [ACD/IUPAC Name]
251-611-6 [EINECS]
642-32-0 [RN]
Benzene, 1,2,3,4-tetraethyl- [ACD/Index Name]
Benzene, tetraethyl-
33637-20-6 [RN]
tetraethylbenzene

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

AI3-09178 [DBID]
NSC143561 [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: 245.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 46.3±0.8 kJ/mol
Flash Point: 96.8±14.5 °C
Index of Refraction: 1.496
Molar Refractivity: 64.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.18
ACD/LogD (pH 5.5): 5.35
ACD/BCF (pH 5.5): 6855.87
ACD/KOC (pH 5.5): 19384.05
ACD/LogD (pH 7.4): 5.35
ACD/BCF (pH 7.4): 6855.87
ACD/KOC (pH 7.4): 19384.05
Polar Surface Area: 0 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 29.3±3.0 dyne/cm
Molar Volume: 220.7±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) =  6.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00912  (Modified Grain method)
    Subcooled liquid VP: 0.0124 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):  0.2759
       log Kow used: 6.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18366 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-002  atm-m3/mole
   Group Method:   4.06E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.278E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.15  (KowWin est)
  Log Kaw used:  0.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8756
   Biowin2 (Non-Linear Model)     :   0.9318
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4792  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2990  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0588
   Biowin6 (MITI Non-Linear Model):   0.0411
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1602
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8120
     BioHC Half-Life (days)     :   6.4866

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.65 Pa (0.0124 mm Hg)
  Log Koa (Koawin est  ): 6.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E-006 
       Octanol/air (Koa) model:  3.42E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.55E-005 
       Mackay model           :  0.000145 
       Octanol/air (Koa) model:  2.74E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.2749 E-12 cm3/molecule-sec
      Half-Life =     0.480 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.762 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000105 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.688E+004
      Log Koc:  4.227 

 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 = 4.033 (BCF = 1.079e+004)
       log Kow used: 6.15 (estimated)

 Volatilization from Water:
    Henry LC:  0.0406 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.428  hours
    Half-Life from Model Lake :      131.3  hours   (5.469 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.19  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    80.64  percent
    Total to Air:               13.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.289           11.5         1000       
   Water     3.19            900          1000       
   Soil      39.6            1.8e+003     1000       
   Sediment  56.9            8.1e+003     0          
     Persistence Time: 2.12e+003 hr

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