ChemSpider 2D Image | alpha,2,4-Trichlorotoluene | C7H5Cl3

α,2,4-Trichlorotoluene

  • Molecular FormulaC7H5Cl3
  • Average mass195.474 Da
  • Monoisotopic mass193.945679 Da
  • ChemSpider ID6942

More details:

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

1-CHLOROMETHYL-2,4-DICHLOROBENZENE
2,4-Dichlor-1-(chlormethyl)benzol [German] [ACD/IUPAC Name]
2,4-Dichloro-1-(chloromethyl)benzene [ACD/IUPAC Name]
2,4-Dichloro-1-(chlorométhyl)benzène [French] [ACD/IUPAC Name]
2,4-Dichlorobenzyl chloride
202-381-0 [EINECS]
94-99-5 [RN]
Benzene, 2,4-dichloro-1- (chloromethyl)-
Benzene, 2,4-dichloro-1-(chloromethyl)- [ACD/Index Name]
α,2,4-Trichlorotoluene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

85E96P2S3S [DBID]
MFCD00000895 [DBID]
139254_ALDRICH [DBID]
35490_FLUKA [DBID]
36912_RIEDEL [DBID]
AI3-14886 [DBID]
NSC 406892 [DBID]
NSC406892 [DBID]
UNII:85E96P2S3S [DBID]
UNII-85E96P2S3S [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: 248.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.6±3.0 kJ/mol
Flash Point: 158.0±18.8 °C
Index of Refraction: 1.563
Molar Refractivity: 45.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 648.84
ACD/KOC (pH 5.5): 3585.33
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 648.84
ACD/KOC (pH 7.4): 3585.33
Polar Surface Area: 0 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 141.0±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) =  4.08
    Log Kow (Exper. database match) =  3.82
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  245.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0303  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -2.6 deg C
    BP  (exp database):  248 deg C
    VP  (exp database):  3.27E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  25.22
       log Kow used: 3.82 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.973 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-003  atm-m3/mole
   Group Method:   2.87E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.090E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (exp database)
  Log Kaw used:  -1.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.148
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1783
   Biowin2 (Non-Linear Model)     :   0.0035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1808  (months      )
   Biowin4 (Primary Survey Model) :   3.1344  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1130
   Biowin6 (MITI Non-Linear Model):   0.0187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2767
 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):  4.36 Pa (0.0327 mm Hg)
  Log Koa (Koawin est  ): 5.148
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.88E-007 
       Octanol/air (Koa) model:  3.45E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.49E-005 
       Mackay model           :  5.5E-005 
       Octanol/air (Koa) model:  2.76E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9814 E-12 cm3/molecule-sec
      Half-Life =    10.899 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.99E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1387
      Log Koc:  3.142 

 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 = 2.241 (BCF = 174.3)
       log Kow used: 3.82 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000287 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.279  hours
    Half-Life from Model Lake :      163.9  hours   (6.83 days)

 Removal In Wastewater Treatment:
    Total removal:              30.69  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    21.24  percent
    Total to Air:                9.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.77            262          1000       
   Water     8.4             1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  1.62            1.3e+004     0          
     Persistence Time: 1.46e+003 hr

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