ChemSpider 2D Image | 2,4-Dichlorobenzal chloride | C7H4Cl4

2,4-Dichlorobenzal chloride

  • Molecular FormulaC7H4Cl4
  • Average mass229.919 Da
  • Monoisotopic mass227.906708 Da
  • ChemSpider ID8316

More details:

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

134-25-8 [RN]
2,4-Dichlor-1-(dichlormethyl)benzol [German] [ACD/IUPAC Name]
2,4-Dichloro-1-(dichloromethyl)benzene [ACD/IUPAC Name]
2,4-Dichloro-1-(dichlorométhyl)benzène [French] [ACD/IUPAC Name]
2,4-Dichlorobenzal chloride
205-134-5 [EINECS]
Benzene, 2,4-dichloro-1-(dichloromethyl)- [ACD/Index Name]
[134-25-8] [RN]
13516-49-9 [RN]
2,4-Dichloro benzal chloride
More...

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 273.9±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.2±3.0 kJ/mol
    Flash Point: 123.4±23.3 °C
    Index of Refraction: 1.576
    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: 3.85
    ACD/LogD (pH 5.5): 4.35
    ACD/BCF (pH 5.5): 1200.22
    ACD/KOC (pH 5.5): 5568.45
    ACD/LogD (pH 7.4): 4.35
    ACD/BCF (pH 7.4): 1200.22
    ACD/KOC (pH 7.4): 5568.45
    Polar Surface Area: 0 Å2
    Polarizability: 20.1±0.5 10-24cm3
    Surface Tension: 42.6±3.0 dyne/cm
    Molar Volume: 153.2±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00884  (Modified Grain method)
    Subcooled liquid VP: 0.0137 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):  6.958
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.0318 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.05E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.844E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -1.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.041
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0505
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9315  (months      )
   Biowin4 (Primary Survey Model) :   2.9841  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0575
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2510
 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):  1.83 Pa (0.0137 mm Hg)
  Log Koa (Koawin est  ): 6.041
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E-006 
       Octanol/air (Koa) model:  2.7E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.93E-005 
       Mackay model           :  0.000131 
       Octanol/air (Koa) model:  2.16E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9066 E-12 cm3/molecule-sec
      Half-Life =    11.798 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.53E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2188
      Log Koc:  3.340 

 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 = 2.583 (BCF = 382.9)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  0.000405 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.739  hours
    Half-Life from Model Lake :      167.9  hours   (6.997 days)

 Removal In Wastewater Treatment:
    Total removal:              49.73  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    40.56  percent
    Total to Air:                8.79  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.65            283          1000       
   Water     7.25            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  4.07            1.3e+004     0          
     Persistence Time: 1.54e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement