2-chloro-m-xylene C8H9Cl structure

Flashcard maker : Killian Parsons

C8H9Cl structure
Molecular FormulaC8H9Cl
Average mass140.610 Da
Density1.0±0.1 g/cm3
Boiling Point186.0±0.0 °C at 760 mmHg
Flash Point63.3±0.0 °C
Molar Refractivity40.8±0.3 cm3
Polarizability16.2±0.5 10-24cm3
Surface Tension32.0±3.0 dyne/cm
Molar Volume133.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -36 °C TCI C2164
      -36 °C Alfa Aesar
      -36 °C Jean-Claude Bradley Open Melting Point Dataset 2479
      -35 °C Jean-Claude Bradley Open Melting Point Dataset 26652
      -36 °C Alfa Aesar A17867
    • Experimental Boiling Point:

      182-183 °C Alfa Aesar
      182-183 °C Matrix Scientific
      182-183 °C Alfa Aesar A17867
      182-183 °C Matrix Scientific 004443
      182-183 °C SynQuest 60670, 1700-5-X9
    • Experimental Flash Point:

      63 °C Alfa Aesar
      63 °C Alfa Aesar
      63 °F (17.2222 °C)
      Alfa Aesar A17867
      63 °C SynQuest 60670, 1700-5-X9
      63 °C LabNetwork LN00115922
    • Experimental Gravity:

      1.061 g/mL Alfa Aesar A17867
      1.06 g/mL Matrix Scientific 004443
      1.05 g/mL SynQuest 1700-5-X9
      1.06 g/l Fluorochem 018459
    • Experimental Refraction Index:

      1.527 Alfa Aesar A17867
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      -36 °C TCI
      -36 °C TCI C2164
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar A17867
      36/37/38 Alfa Aesar A17867
      H315-H319-H335 Alfa Aesar A17867
      IRRITANT Matrix Scientific 004443
      Irritant SynQuest 1700-5-X9, 60670
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A17867
      Warning Alfa Aesar A17867
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A17867
  • Gas Chromatography
    • Retention Index (Kovats):

      1087 (estimated with error: 72) NIST Spectra mainlib_239273, replib_107551, replib_193707
    • Retention Index (Normal Alkane):

      1056 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 6781982; Active phase: E-301; Carrier gas: N2; Data type: Normal alkane RI; Authors: Bermejo, J.; Moinelo, S.R.; Suarez Canga, C., Calculo de indices de retencion a patir de DI y de la polaridad de la fase, Calculo de indices de retencion a patir de DI y de la polaridad de la fase, Instituto Nacional del Carbon y sus Derivados “Francisco Pintado Fe” (INCAR), La Corredoria, Oviedo, Espana, 1980, 13.) NIST Spectra nist ri
      1050 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 6781982; Active phase: Squalane; Carrier gas: N2; Data type: Normal alkane RI; Authors: Bermejo, J.; Moinelo, S.R.; Suarez Canga, C., Calculo de indices de retencion a patir de DI y de la polaridad de la fase, Calculo de indices de retencion a patir de DI y de la polaridad de la fase, Instituto Nacional del Carbon y sus Derivados “Francisco Pintado Fe” (INCAR), La Corredoria, Oviedo, Espana, 1980, 13.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 186.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.5±3.0 kJ/mol
Flash Point: 63.3±0.0 °C
Index of Refraction: 1.521
Molar Refractivity: 40.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 411.11
ACD/KOC (pH 5.5): 2586.27
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 411.11
ACD/KOC (pH 7.4): 2586.27
Polar Surface Area: 0 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 32.0±3.0 dyne/cm
Molar Volume: 133.9±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) = 3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 182.78 (Adapted Stein & Brown method)
 Melting Pt (deg C): -9.40 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.721 (Mean VP of Antoine & Grain methods)
 MP (exp database): -35 deg C
 BP (exp database): 186 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 54.09
 log Kow used: 3.73 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 43.596 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.86E-003 atm-m3/mole
 Group Method: 5.23E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.466E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.73 (KowWin est)
 Log Kaw used: -0.702 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.432
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6075
 Biowin2 (Non-Linear Model) : 0.5376
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5321 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3425 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4076
 Biowin6 (MITI Non-Linear Model): 0.3148
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.5960
 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): 87.5 Pa (0.656 mm Hg)
 Log Koa (Koawin est ): 4.432
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.43E-008 
 Octanol/air (Koa) model: 6.64E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.24E-006 
 Mackay model : 2.74E-006 
 Octanol/air (Koa) model: 5.31E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.1519 E-12 cm3/molecule-sec
 Half-Life = 2.576 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 30.914 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.99E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 732.5
 Log Koc: 2.865 

 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 = 2.174 (BCF = 149.2)
 log Kow used: 3.73 (estimated)

 Volatilization from Water:
 Henry LC: 0.00523 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.343 hours
 Half-Life from Model Lake : 114.1 hours (4.753 days)

 Removal In Wastewater Treatment:
 Total removal: 71.27 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 13.68 percent
 Total to Air: 57.48 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 6 61.8 1000 
 Water 14.8 900 1000 
 Soil 77.4 1.8e+003 1000 
 Sediment 1.85 8.1e+003 0 
 Persistence Time: 545 hr




 

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