ChemSpider 2D Image | benzal chloride | C7H6Cl2

benzal chloride

  • Molecular FormulaC7H6Cl2
  • Average mass161.029 Da
  • Monoisotopic mass159.984650 Da
  • ChemSpider ID13882337

More details:



Featured data source



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

(Dichlormethyl)benzol [German] [ACD/IUPAC Name]
(Dichloromethyl)benzene [ACD/IUPAC Name]
(Dichlorométhyl)benzène [French] [ACD/IUPAC Name]
249-854-8 [EINECS]
98-87-3 [RN]
benzal chloride [Wiki]
Benzene, (dichloromethyl)- [ACD/Index Name]
Benzyl dichloride
Benzylidene chloride
Toluene, α,α-dichloro-
More...

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

251046_ALDRICH [DBID]
34330_RIEDEL [DBID]
NSC 7915 [DBID]
RCRA waste number U017 [DBID]
UN 1886 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A17969
  • Gas Chromatography
    • Retention Index (Kovats):

      1139 (estimated with error: 72) NIST Spectra mainlib_290852, replib_107504, replib_228661, replib_5783
    • Retention Index (Linear):

      1108.2 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 98873; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri
      1107 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 98873; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 15, 1992, 105-120.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 214.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.2±3.0 kJ/mol
Flash Point: 92.2±0.0 °C
Index of Refraction: 1.545
Molar Refractivity: 40.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 110.52
ACD/KOC (pH 5.5): 1009.95
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 110.52
ACD/KOC (pH 7.4): 1009.95
Polar Surface Area: 0 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 129.3±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  204.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.281  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -17 deg C
    BP  (exp database):  205 deg C
    VP  (exp database):  4.70E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  195
       log Kow used: 2.97 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  250 mg/L (30 deg C)
        Exper. Ref:  OHNISHI,R & TANABE,K (1971)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  136.12 mg/L
    Wat Sol (Exper. database match) =  250.00
       Exper. Ref:  OHNISHI,R & TANABE,K (1971)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.38E-004  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 3.98E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.053E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -1.789  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.759
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5762
   Biowin2 (Non-Linear Model)     :   0.2343
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5190  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4191  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2666
   Biowin6 (MITI Non-Linear Model):   0.0732
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5809
 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):  62.7 Pa (0.47 mm Hg)
  Log Koa (Koawin est  ): 4.759
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.79E-008 
       Octanol/air (Koa) model:  1.41E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.73E-006 
       Mackay model           :  3.83E-006 
       Octanol/air (Koa) model:  1.13E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2911 E-12 cm3/molecule-sec
      Half-Life =     4.669 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    56.022 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.78E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  817.2
      Log Koc:  2.912 

 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 = 1.591 (BCF = 38.96)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  0.000398 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      3.162  hours
    Half-Life from Model Lake :      140.9  hours   (5.871 days)

 Removal In Wastewater Treatment:
    Total removal:              19.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.86  percent
    Total to Air:               14.63  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.11            112          1000       
   Water     15              900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  0.319           8.1e+003     0          
     Persistence Time: 715 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form