ChemSpider 2D Image | 2,4,5-trichlorobenzyl chloride | C7H4Cl4

2,4,5-trichlorobenzyl chloride

  • Molecular FormulaC7H4Cl4
  • Average mass229.919 Da
  • Monoisotopic mass227.906708 Da
  • ChemSpider ID69965

More details:

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

1,2,4-Trichlor-5-(chlormethyl)benzol [German] [ACD/IUPAC Name]
1,2,4-Trichloro-5-(chloromethyl)benzene [ACD/IUPAC Name]
1,2,4-Trichloro-5-(chlorométhyl)benzène [French] [ACD/IUPAC Name]
1344-32-7 [RN]
2,4,5-trichlorobenzyl chloride
223-548-4 [EINECS]
3955-26-8 [RN]
Benzene, 1,2,4-trichloro-5- (chloromethyl)-
Benzene, 1,2,4-trichloro-5-(chloromethyl)- [ACD/Index Name]
Trichloro(chloromethyl)benzene
More...

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

NSC141491 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 273.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.1±3.0 kJ/mol
Flash Point: 127.8±23.3 °C
Index of Refraction: 1.577
Molar Refractivity: 50.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 4.30
ACD/BCF (pH 5.5): 1099.71
ACD/KOC (pH 5.5): 5230.55
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1099.71
ACD/KOC (pH 7.4): 5230.55
Polar Surface Area: 0 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 153.0±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  273.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00361  (Modified Grain method)
    BP  (exp database):  273 deg C
    Subcooled liquid VP: 0.00809 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):  2.794
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1018 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.52E-004  atm-m3/mole
   Group Method:   2.45E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.909E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -1.458  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.188
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0206
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8981  (months      )
   Biowin4 (Primary Survey Model) :   2.9194  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0085
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5836
 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):  1.08 Pa (0.00809 mm Hg)
  Log Koa (Koawin est  ): 6.188
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.78E-006 
       Octanol/air (Koa) model:  3.78E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0001 
       Mackay model           :  0.000222 
       Octanol/air (Koa) model:  3.03E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5378 E-12 cm3/molecule-sec
      Half-Life =    19.888 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000161 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2292
      Log Koc:  3.360 

 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 = 2.940 (BCF = 871.8)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  0.000245 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      5.171  hours
    Half-Life from Model Lake :      183.6  hours   (7.648 days)

 Removal In Wastewater Treatment:
    Total removal:              69.04  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    65.32  percent
    Total to Air:                3.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.36            477          1000       
   Water     7.02            1.44e+003    1000       
   Soil      78.9            2.88e+003    1000       
   Sediment  11.7            1.3e+004     0          
     Persistence Time: 1.74e+003 hr

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