ChemSpider 2D Image | 1-tert-Butyl-2,3,5-trichloro-4-methylbenzene | C11H13Cl3

1-tert-Butyl-2,3,5-trichloro-4-methylbenzene

  • Molecular FormulaC11H13Cl3
  • Average mass251.580 Da
  • Monoisotopic mass250.008286 Da
  • ChemSpider ID151692

More details:

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

1,3,4-Trichlor-2-methyl-5-(2-methyl-2-propanyl)benzol [German] [ACD/IUPAC Name]
1,3,4-Trichloro-2-methyl-5-(2-methyl-2-propanyl)benzene [ACD/IUPAC Name]
1,3,4-Trichloro-2-méthyl-5-(2-méthyl-2-propanyl)benzène [French] [ACD/IUPAC Name]
1-tert-Butyl-2,3,5-trichloro-4-methylbenzene
Benzene, 1,3,4-trichloro-5-(1,1-dimethylethyl)-2-methyl- [ACD/Index Name]
2,3,6-trichloro-4-tert-butyltoluene
2,3,6-Ttbt
61468-36-8 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 278.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 49.6±3.0 kJ/mol
Flash Point: 183.4±21.5 °C
Index of Refraction: 1.528
Molar Refractivity: 64.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.97
ACD/LogD (pH 5.5): 6.09
ACD/BCF (pH 5.5): 25067.65
ACD/KOC (pH 5.5): 49030.99
ACD/LogD (pH 7.4): 6.09
ACD/BCF (pH 7.4): 25067.65
ACD/KOC (pH 7.4): 49030.99
Polar Surface Area: 0 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 208.2±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) =  6.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00234  (Modified Grain method)
    Subcooled liquid VP: 0.00608 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):  0.082
       log Kow used: 6.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19428 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.25E-003  atm-m3/mole
   Group Method:   7.73E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.447E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.38  (KowWin est)
  Log Kaw used:  -0.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.973
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0487
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7364  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7668  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1007
   Biowin6 (MITI Non-Linear Model):   0.0109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4109
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.811 Pa (0.00608 mm Hg)
  Log Koa (Koawin est  ): 6.973
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.7E-006 
       Octanol/air (Koa) model:  2.31E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000134 
       Mackay model           :  0.000296 
       Octanol/air (Koa) model:  0.000185 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3987 E-12 cm3/molecule-sec
      Half-Life =     7.647 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    91.766 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000215 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8823
      Log Koc:  3.946 

 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 = 4.215 (BCF = 1.641e+004)
       log Kow used: 6.38 (estimated)

 Volatilization from Water:
    Henry LC:  0.00773 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.739  hours
    Half-Life from Model Lake :        152  hours   (6.332 days)

 Removal In Wastewater Treatment:
    Total removal:              93.62  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    90.60  percent
    Total to Air:                2.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.362           184          1000       
   Water     1.01            4.32e+003    1000       
   Soil      48.9            8.64e+003    1000       
   Sediment  49.7            3.89e+004    0          
     Persistence Time: 8.36e+003 hr

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