ChemSpider 2D Image | 1-Chloro-2-(dichloromethyl)benzene | C7H5Cl3

1-Chloro-2-(dichloromethyl)benzene

  • Molecular FormulaC7H5Cl3
  • Average mass195.474 Da
  • Monoisotopic mass193.945679 Da
  • ChemSpider ID59991

More details:

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

1-Chlor-2-(dichlormethyl)benzol [German] [ACD/IUPAC Name]
1-Chloro-2-(dichloromethyl)benzene [ACD/IUPAC Name]
1-Chloro-2-(dichlorométhyl)benzène [French] [ACD/IUPAC Name]
88-66-4 [RN]
Benzene, 1-chloro-2-(dichloromethyl)- [ACD/Index Name]
[88-66-4] [RN]
201-849-1 [EINECS]
2-CHLOROBENZALCHLORIDE
2-chlorobenzylidene dichloride
98715-38-9 [RN]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 228.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.6±3.0 kJ/mol
Flash Point: 146.6±18.8 °C
Index of Refraction: 1.562
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: 3.24
ACD/LogD (pH 5.5): 3.63
ACD/BCF (pH 5.5): 336.36
ACD/KOC (pH 5.5): 2240.21
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 336.36
ACD/KOC (pH 7.4): 2240.21
Polar Surface Area: 0 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 141.2±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0614  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  37.42
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.591 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.220E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -1.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.270
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2493
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2142  (months      )
   Biowin4 (Primary Survey Model) :   3.1992  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1621
   Biowin6 (MITI Non-Linear Model):   0.0204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0559
 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):  7.77 Pa (0.0583 mm Hg)
  Log Koa (Koawin est  ): 5.270
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.86E-007 
       Octanol/air (Koa) model:  4.57E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.39E-005 
       Mackay model           :  3.09E-005 
       Octanol/air (Koa) model:  3.66E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1706 E-12 cm3/molecule-sec
      Half-Life =     9.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   109.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.24E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1351
      Log Koc:  3.131 

 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 = 2.087 (BCF = 122.1)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  0.000547 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.923  hours
    Half-Life from Model Lake :      149.1  hours   (6.214 days)

 Removal In Wastewater Treatment:
    Total removal:              31.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    14.51  percent
    Total to Air:               16.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.42            219          1000       
   Water     8.49            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  0.99            1.3e+004     0          
     Persistence Time: 1.27e+003 hr

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