ChemSpider 2D Image | p-Chlorobenzotrichloride | C7H4Cl4

p-Chlorobenzotrichloride

  • Molecular FormulaC7H4Cl4
  • Average mass229.919 Da
  • Monoisotopic mass227.906708 Da
  • ChemSpider ID20002

More details:






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

p-Chlorobenzotrichloride
α,α,α,4-Tetrachlorotoluene
1-Chlor-4-(trichlormethyl)benzol [German] [ACD/IUPAC Name]
1-Chloro-4-(trichloromethyl)benzene [ACD/IUPAC Name]
1-Chloro-4-(trichlorométhyl)benzène [French] [ACD/IUPAC Name]
1UP9GJU33S
226-009-1 [EINECS]
5216-25-1 [RN]
Benzene, 1-chloro-4-(trichloromethyl)- [ACD/Index Name]
p-chloro-?,?,?-trichlorotoluene
More...

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

45997_RIEDEL [DBID]
AI3-02822 [DBID]
BRN 1866549 [DBID]
C25805_ALDRICH [DBID]
CCRIS 4693 [DBID]
CCRIS 8902 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      liquid OU Chemical Safety Data (No longer updated) More details
      Not Available Novochemy [NC-30001]
    • Stability:

      Stable. Combustible. Incompatible with strongoxidizing agents. OU Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy [NC-30001]
      20/21/36/37/39 Novochemy [NC-30001]
      45-21/22-37/38-48/23-62 Alfa Aesar B23446
      53-45 Alfa Aesar B23446
      8 Alfa Aesar B23446
      Danger Alfa Aesar B23446
      Danger Biosynth W-105848
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar B23446
      GHS07; GHS08 Biosynth W-105848
      GHS07; GHS09 Novochemy [NC-30001]
      H302; H312; H315; H335; H350; H361; H372 Biosynth W-105848
      H304; H403 Novochemy [NC-30001]
      H350-H372-H361f-H302-H312-H315-H335 Alfa Aesar B23446
      IRRITANT Matrix Scientific 092414
      Irritant SynQuest 1600-5-07
      P201; P261; P280; P308+P313 Biosynth W-105848
      P260-P261-P280-P304+P340-P405-P501a Alfa Aesar B23446
      P301+P310; P337+P313 Novochemy [NC-30001]
      R22 Novochemy [NC-30001]
      Safety glasses, adequate ventilation. OU Chemical Safety Data (No longer updated) More details
      Warning Novochemy [NC-30001]
  • Gas Chromatography
    • Retention Index (Kovats):

      1361 (estimated with error: 72) NIST Spectra mainlib_292021, replib_71268, replib_229937
    • Retention Index (Normal Alkane):

      1361 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 5216251; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Eliseenkov, E.V.; Kasatochkin, A.N., Application of Retention Indices in GC-MS Identification of Halogenated Organic Compounds, Mass Spectromery (Rus.), 3(2), 2006, 131-140, In original 131-140.) NIST Spectra nist ri
    • Retention Index (Linear):

      1367.2 (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: 5216251; 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

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

Density: 1.5±0.1 g/cm3
Boiling Point: 245.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.3±3.0 kJ/mol
Flash Point: 109.9±23.3 °C
Index of Refraction: 1.571
Molar Refractivity: 50.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 859.94
ACD/KOC (pH 5.5): 4386.25
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 859.94
ACD/KOC (pH 7.4): 4386.25
Polar Surface Area: 0 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 152.7±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0249  (Modified Grain method)
    BP  (exp database):  245 deg C
    Subcooled liquid VP: 0.0344 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):  4.039
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1149 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.865E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -2.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0624
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7528  (months      )
   Biowin4 (Primary Survey Model) :   2.8954  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1380
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3261
 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):  4.59 Pa (0.0344 mm Hg)
  Log Koa (Koawin est  ): 6.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.54E-007 
       Octanol/air (Koa) model:  1.08E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.36E-005 
       Mackay model           :  5.23E-005 
       Octanol/air (Koa) model:  8.63E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2513 E-12 cm3/molecule-sec
      Half-Life =    42.558 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.8E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1912
      Log Koc:  3.282 

 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 = 2.796 (BCF = 625.3)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  0.000193 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.147  hours
    Half-Life from Model Lake :      194.2  hours   (8.092 days)

 Removal In Wastewater Treatment:
    Total removal:              60.27  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    56.33  percent
    Total to Air:                3.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.58            1.02e+003    1000       
   Water     7.78            1.44e+003    1000       
   Soil      81.2            2.88e+003    1000       
   Sediment  8.42            1.3e+004     0          
     Persistence Time: 1.69e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement