4-Chlorostyrene C8H7Cl structure

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C8H7Cl structure
Molecular Formula C8H7Cl
Average mass 138.594 Da
Density 1.1±0.1 g/cm3
Boiling Point 192.7±9.0 °C at 760 mmHg
Flash Point 60.0±0.0 °C
Molar Refractivity 42.1±0.3 cm3
Polarizability 16.7±0.5 10-24cm3
Surface Tension 34.3±3.0 dyne/cm
Molar Volume 127.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -16 °C SynQuest
      -16 °C Alfa Aesar
      -16 °C Manchester Organics S21447
      15.9 °C Jean-Claude Bradley Open Melting Point Dataset 18678
      -16 °C Jean-Claude Bradley Open Melting Point Dataset 4995
      -16 °C Alfa Aesar B20512
      -16 °C SynQuest 25363, 1900-5-04
      -16 °C Aspira Scientific 300539
      -16 °C Biosynth J-504514
      -16 °C LabNetwork LN00007984
    • Experimental Boiling Point:

      191-192 °C Alfa Aesar
      191-192 °C Manchester Organics S21447
      192 °C Matrix Scientific
      191-192 °C Alfa Aesar B20512
      192 °C Matrix Scientific 006411
      192 °C SynQuest 25363, 1900-5-04
      192 °C Oakwood
      [001267]
      192 °C Aspira Scientific 300539
      192.7 °C Biosynth J-504514
      192 °C LabNetwork LN00007984
    • Experimental Optical Rotation:

      1.565 Matrix Scientific 006411
    • Experimental Flash Point:

      67 °C Alfa Aesar
      67 °C Alfa Aesar
      67 °F (19.4444 °C)
      Alfa Aesar B20512
      68 °C SynQuest 25363, 1900-5-04
      60 °C Oakwood
      [001267]
      64 °C LabNetwork LN00007984
    • Experimental Gravity:

      20 g/mL Merck Millipore 1366
      20 g/l Merck Millipore 1366, 802458
      20 g/mL SynQuest 1900-5-04
      1.089 g/mL Alfa Aesar B20512
      1.155 g/mL Matrix Scientific 006411
      1.155 g/mL SynQuest 1900-5-04
      1.155 g/mL Oakwood
      [001267]
      60 g/mL Biosynth J-504514
    • Experimental Refraction Index:

      1.565 Alfa Aesar B20512
      1.565 Matrix Scientific 006411
      1.099 SynQuest 25363, 1900-5-04
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-29572]
    • Safety:

      20/21/22 Novochemy
      [NC-29572]
      20/21/36/37/39 Novochemy
      [NC-29572]
      23-26-37 Alfa Aesar B20512
      23-26-37-60 Alfa Aesar B20512
      26-37 Alfa Aesar 43067
      36/37/38 Alfa Aesar B20512, 43067
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar B20512
      GHS07; GHS09 Novochemy
      [NC-29572]
      H304; H403 Novochemy
      [NC-29572]
      H315-H319-H335 Alfa Aesar B20512
      Harmful/Irritant/Light Sensitive/Keep Cold/Store under Argon SynQuest 1900-5-04
      Irritant/Light Sensitive/Keep Cold SynQuest 1900-5-04, 25363
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-29572]
      P261-P280g-P305+P351+P338-P501a Alfa Aesar B20512
      R10,R36/37/38 SynQuest 1900-5-04, 25363
      R22 Novochemy
      [NC-29572]
      REFRIGERATE, FLAMMABLE Matrix Scientific 006411
      S16,S23,S24/25,S33,S36/37/39,S45 SynQuest 1900-5-04, 25363
      Warning Alfa Aesar B20512
      Warning Novochemy
      [NC-29572]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B20512, 43067
  • Gas Chromatography
    • Retention Index (Kovats):

      1063 (estimated with error: 72) NIST Spectra mainlib_107670, replib_3574, replib_229643
      1534.7 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 120 C; CAS no: 1073672; Active phase: Carbowax 20M; Carrier gas: N2; Phase thickness: 0.3 um; Data type: Kovats RI; Authors: Boneva, S.; Vassilev, K., Gas chromatographic separation of epoxystyrenes on carbowax 20 M capillary column, Chromatographia, 43(3/4), 1996, 208-210.) NIST Spectra nist ri
      1537.8 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 1073672; Active phase: Carbowax 20M; Carrier gas: N2; Phase thickness: 0.3 um; Data type: Kovats RI; Authors: Boneva, S.; Vassilev, K., Gas chromatographic separation of epoxystyrenes on carbowax 20 M capillary column, Chromatographia, 43(3/4), 1996, 208-210.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1073.8 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 260 C; Start time: 5 min; CAS no: 1073672; Active phase: DB-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      1564.1 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 230 C; Start time: 7 min; CAS no: 1073672; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
    • Retention Index (Linear):

      1043.7 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 325 C; CAS no: 1073672; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Sun, G.; Stremple, P., Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 192.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.1±3.0 kJ/mol
Flash Point: 60.0±0.0 °C
Index of Refraction: 1.575
Molar Refractivity: 42.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 317.70
ACD/KOC (pH 5.5): 2150.57
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 317.70
ACD/KOC (pH 7.4): 2150.57
Polar Surface Area: 0 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 127.3±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) = 3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 181.24 (Adapted Stein & Brown method)
 Melting Pt (deg C): -16.99 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.537 (Mean VP of Antoine & Grain methods)
 MP (exp database): 15.9 deg C
 BP (exp database): 192 deg C
 VP (exp database): 8.16E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 80.54
 log Kow used: 3.54 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 43.284 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.05E-003 atm-m3/mole
 Group Method: 2.39E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.216E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.54 (KowWin est)
 Log Kaw used: -1.077 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.617
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4991
 Biowin2 (Non-Linear Model) : 0.2739
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6863 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4824 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3574
 Biowin6 (MITI Non-Linear Model): 0.2444
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1685
 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): 109 Pa (0.816 mm Hg)
 Log Koa (Koawin est ): 4.617
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.76E-008 
 Octanol/air (Koa) model: 1.02E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.96E-007 
 Mackay model : 2.21E-006 
 Octanol/air (Koa) model: 8.13E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 27.5896 E-12 cm3/molecule-sec
 Half-Life = 0.388 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.652 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
 Half-Life = 0.546 Days (at 7E11 mol/cm3)
 Half-Life = 13.097 Hrs
 Fraction sorbed to airborne particulates (phi): 1.6E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 838.6
 Log Koc: 2.924 

 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 = 2.025 (BCF = 106)
 log Kow used: 3.54 (estimated)

 Volatilization from Water:
 Henry LC: 0.00239 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.49 hours
 Half-Life from Model Lake : 115 hours (4.79 days)

 Removal In Wastewater Treatment:
 Total removal: 54.17 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 10.78 percent
 Total to Air: 43.27 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.82 5.44 1000 
 Water 14.2 900 1000 
 Soil 83.9 1.8e+003 1000 
 Sediment 1.13 8.1e+003 0 
 Persistence Time: 588 hr




 

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