ChemSpider 2D Image | Pentachlorotoluene | C7H3Cl5

Pentachlorotoluene

  • Molecular FormulaC7H3Cl5
  • Average mass264.364 Da
  • Monoisotopic mass261.867737 Da
  • ChemSpider ID12838

More details:






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

1,2,3,4,5-Pentachlor-6-methylbenzol [German] [ACD/IUPAC Name]
1,2,3,4,5-Pentachloro-6-methylbenzene [ACD/IUPAC Name]
1,2,3,4,5-Pentachloro-6-méthylbenzène [French] [ACD/IUPAC Name]
877-11-2 [RN]
Benzene, 1,2,3,4,5-pentachloro-6-methyl- [ACD/Index Name]
Pentachlorotoluene
1,2,3,4,5-pentachloro-6-methyl-benzene
2,3,4,5,6-PENTACHLOROTOLUENE
2,3,4,5,6-Pentachlorotoluene 10 ?g/mL in Cyclohexane
2,3,4,5,6-Pentachlorotoluene 10 µg/mL in Cyclohexane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 16046 [DBID]
NSC16046 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1693 (estimated with error: 72) NIST Spectra mainlib_242029
    • Retention Index (Normal Alkane):

      1648.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 877112; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Yurawecz, M.P.; Puma, B.J., Gas chromatographic determination of electron capture sensitive volatile industrial chemical residues in foods, using AOAC pesticide multiresidue extraction and cleanup procedures, J. Ass. Offic. Anal. Chem, 69(1), 1986, 80-86.) NIST Spectra nist ri
      1660.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C ^ 8 0C/min -> 120 0C ^ 5 0C/min -> 260 0C ^ 10 0C -> 280 0C (10 min); CAS no: 877112; Active phase: DB-5; Carrier gas: H2; Data type: Normal alkane RI; Authors: Xue, X.Y.; Zhang, Q.; Liang, X.M.; Oxynos, K.; Kettrup, A.; Lu, P.C., Computer-assisted automatic peak recognition and result evaluation for analysis of chlorinated hydrocarbons in environmental samples, J. Chromatogr. A, 957, 2002, 37-44.) NIST Spectra nist ri

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

Density: 1.6±0.1 g/cm3
Boiling Point: 301.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.9±3.0 kJ/mol
Flash Point: 146.3±23.9 °C
Index of Refraction: 1.586
Molar Refractivity: 55.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.06
ACD/LogD (pH 5.5): 5.32
ACD/BCF (pH 5.5): 6495.61
ACD/KOC (pH 5.5): 18649.39
ACD/LogD (pH 7.4): 5.32
ACD/BCF (pH 7.4): 6495.61
ACD/KOC (pH 7.4): 18649.39
Polar Surface Area: 0 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 165.5±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) =  5.76
    Log Kow (Exper. database match) =  5.62
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-005  (Modified Grain method)
    MP  (exp database):  224.8 deg C
    BP  (exp database):  301 deg C
    Subcooled liquid VP: 0.00185 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):  0.312
       log Kow used: 5.62 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46925 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-003  atm-m3/mole
   Group Method:   2.56E-003  atm-m3/mole
   Exper Database: 7.70E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.494E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.62  (exp database)
  Log Kaw used:  -1.502  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2357
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5071  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5711  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0020
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5470
 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):  0.247 Pa (0.00185 mm Hg)
  Log Koa (Koawin est  ): 7.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E-005 
       Octanol/air (Koa) model:  3.25E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000439 
       Mackay model           :  0.000972 
       Octanol/air (Koa) model:  0.00026 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2069 E-12 cm3/molecule-sec
      Half-Life =    51.689 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000706 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3380
      Log Koc:  3.529 

 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 = 3.627 (BCF = 4240)
       log Kow used: 5.62 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00077 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      2.895  hours
    Half-Life from Model Lake :      167.9  hours   (6.997 days)

 Removal In Wastewater Treatment:
    Total removal:              89.96  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    87.76  percent
    Total to Air:                1.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.676           1.24e+003    1000       
   Water     1.63            4.32e+003    1000       
   Soil      69.7            8.64e+003    1000       
   Sediment  28              3.89e+004    0          
     Persistence Time: 6.38e+003 hr




                    

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