ChemSpider 2D Image | 1,2-Dichloro-4-(dichloromethyl)benzene | C7H4Cl4

1,2-Dichloro-4-(dichloromethyl)benzene

  • Molecular FormulaC7H4Cl4
  • Average mass229.919 Da
  • Monoisotopic mass227.906708 Da
  • ChemSpider ID83591

More details:

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

1,2-Dichlor-4-(dichlormethyl)benzol [German] [ACD/IUPAC Name]
1,2-Dichloro-4-(dichloromethyl)benzene [ACD/IUPAC Name]
1,2-Dichloro-4-(dichlorométhyl)benzène [French] [ACD/IUPAC Name]
260-477-8 [EINECS]
56961-84-3 [RN]
Benzene, 1,2-dichloro-4-(dichloromethyl)- [ACD/Index Name]
58618-39-6 [RN]
MFCD00043824

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

Density: 1.5±0.1 g/cm3
Boiling Point: 257.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.5±3.0 kJ/mol
Flash Point: 124.0±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: 3.71
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 953.98
ACD/KOC (pH 5.5): 4724.49
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 953.98
ACD/KOC (pH 7.4): 4724.49
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):  0.012  (Modified Grain method)
    BP  (exp database):  257 deg C
    Subcooled liquid VP: 0.0186 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]:  5.217E-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):  2.48 Pa (0.0186 mm Hg)
  Log Koa (Koawin est  ): 6.041
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E-006 
       Octanol/air (Koa) model:  2.7E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.37E-005 
       Mackay model           :  9.68E-005 
       Octanol/air (Koa) model:  2.16E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6932 E-12 cm3/molecule-sec
      Half-Life =    15.431 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.02E-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       2.77            370          1000       
   Water     7.25            1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  4.07            1.3e+004     0          
     Persistence Time: 1.55e+003 hr

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