ChemSpider 2D Image | 2,3,6-Trichlorotoluene | C7H5Cl3

2,3,6-Trichlorotoluene

  • Molecular FormulaC7H5Cl3
  • Average mass195.474 Da
  • Monoisotopic mass193.945679 Da
  • ChemSpider ID15533

More details:

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

1,2,4-Trichlor-3-methylbenzol [German] [ACD/IUPAC Name]
1,2,4-Trichloro-3-methylbenzene [ACD/IUPAC Name]
1,2,4-Trichloro-3-méthylbenzène [French] [ACD/IUPAC Name]
2,3,6-Trichlorotoluene
2077-46-5 [RN]
218-202-4 [EINECS]
Benzene, 1,2,4-trichloro-3-methyl- [ACD/Index Name]
"2,3,6-TRICHLOROTOLUENE"
[2077-46-5] [RN]
1,2,4-trichloro-3-methyl-benzene
More...

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

19M2L15Z6U [DBID]
BRN 2327397 [DBID]
NSC155908 [DBID]
UNII:19M2L15Z6U [DBID]
UNII-19M2L15Z6U [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 236.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.4±3.0 kJ/mol
Flash Point: 147.6±21.5 °C
Index of Refraction: 1.560
Molar Refractivity: 45.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1644.80
ACD/KOC (pH 5.5): 6977.38
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1644.80
ACD/KOC (pH 7.4): 6977.38
Polar Surface Area: 0 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 141.6±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  226.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0732  (Modified Grain method)
    Subcooled liquid VP: 0.088 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):  6.973
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3962 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-003  atm-m3/mole
   Group Method:   3.54E-003  atm-m3/mole
   Exper Database: 1.50E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.700E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -1.212  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1619
   Biowin2 (Non-Linear Model)     :   0.0053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0725  (months      )
   Biowin4 (Primary Survey Model) :   3.0012  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2070
   Biowin6 (MITI Non-Linear Model):   0.0381
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9334
 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):  11.7 Pa (0.088 mm Hg)
  Log Koa (Koawin est  ): 5.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56E-007 
       Octanol/air (Koa) model:  1.18E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.24E-006 
       Mackay model           :  2.05E-005 
       Octanol/air (Koa) model:  9.44E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4814 E-12 cm3/molecule-sec
      Half-Life =    22.221 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.48E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1211
      Log Koc:  3.083 

 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 = 2.745 (BCF = 555.7)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  0.0015 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.972  hours
    Half-Life from Model Lake :      138.8  hours   (5.781 days)

 Removal In Wastewater Treatment:
    Total removal:              66.87  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    47.93  percent
    Total to Air:               18.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.25            533          1000       
   Water     6.17            1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  5.68            1.3e+004     0          
     Persistence Time: 1.5e+003 hr

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