2-Chlorostyrene C8H7Cl structure – Flashcards

Flashcard maker : Amari Finch

C8H7Cl structure
Molecular Formula C8H7Cl
Average mass 138.594 Da
Density 1.1±0.1 g/cm3
Boiling Point 189.4±9.0 °C at 760 mmHg
Flash Point 58.9±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:

      -63 °C SynQuest
      -63 °C Alfa Aesar
      -63 °C Manchester Organics R21446
      -63.1 °C Jean-Claude Bradley Open Melting Point Dataset 18555
      -63 °C Jean-Claude Bradley Open Melting Point Dataset 2507
      -63 °C Alfa Aesar B21551
      -63 °C SynQuest 59944, 1900-5-X0
      -63.1 °C LabNetwork LN01320405
      -63.1 °C Indofine
    • Experimental Boiling Point:

      189 °C Alfa Aesar
      58-60 deg C / 7 mm (204.849-207.6542 °C / 760 mmHg)
      Manchester Organics R21446
      372 F (188.8889 °C)
      NIOSH WL4160000
      189 °C Alfa Aesar B21551
      58-60 °C / 7 mmHg (204.849-207.6542 °C / 760 mmHg)
      SynQuest 59944, 1900-5-X0
    • Experimental Flash Point:

      65 °C Alfa Aesar
      138 F (58.8889 °C)
      NIOSH WL4160000
      65 °C Alfa Aesar
      65 °F (18.3333 °C)
      Alfa Aesar B21551
      58 °C SynQuest 59944, 1900-5-X0
      138 °C LabNetwork LN01320405
    • Experimental Freezing Point:

      -82 F (-63.3333 °C)
      NIOSH WL4160000
    • Experimental Gravity:

      1.091 g/mL Alfa Aesar B21551
      1.08 g/mL SynQuest 1900-5-X0
    • Experimental Refraction Index:

      1.565 Alfa Aesar B21551
      1.564 SynQuest 59944, 1900-5-X0
    • Experimental Solubility:

      Insoluble NIOSH WL4160000
  • Miscellaneous
    • Appearance:

      Colorless liquid. NIOSH WL4160000
    • Safety:

      26-37-60 Alfa Aesar B21551
      36/37/38 Alfa Aesar B21551
      Danger Biosynth W-107625
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar B21551
      Flammable/Irritant/Light Sensitive/Keep Cold SynQuest 1900-5-X0, 59944
      GHS02; GHS07; GHS08 Biosynth W-107625
      H226; H332; H350 Biosynth W-107625
      H315-H319-H335 Alfa Aesar B21551
      P201; P308+P313 Biosynth W-107625
      P261-P280g-P305+P351+P338 Alfa Aesar B21551
      Warning Alfa Aesar B21551
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash Breathing: Respiratory support Swallow: Medical attention immediately NIOSH WL4160000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH WL4160000
    • Symptoms:

      In animals: irritation eyes, skin; hematuria (blood in the urine), proteinuria, acidosis; enlarged liver, jaundice NIOSH WL4160000
    • Target Organs:

      Eyes, skin, liver, kidneys, central nervous system, peripheral nervous system NIOSH WL4160000
    • Incompatibility:

      None reported NIOSH WL4160000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation NIOSH WL4160000
    • Exposure Limits:

      NIOSH REL : TWA 50 ppm (285 mg/m 3 ) ST 75 ppm (428 mg/m 3 ) OSHA PEL ?: none NIOSH WL4160000
  • Gas Chromatography
    • Retention Index (Kovats):

      1063 (estimated with error: 72) NIST Spectra mainlib_341799, replib_107358, replib_228271

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

Density: 1.1±0.1 g/cm3
Boiling Point: 189.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.8±3.0 kJ/mol
Flash Point: 58.9±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: 3.08
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 293.46
ACD/KOC (pH 5.5): 2031.76
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 293.46
ACD/KOC (pH 7.4): 2031.76
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): 0.631 (Mean VP of Antoine & Grain methods)
 MP (exp database): -63.1 deg C
 BP (exp database): 188.7 deg C
 VP (exp database): 9.61E-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]: 1.429E-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): 128 Pa (0.961 mm Hg)
 Log Koa (Koawin est ): 4.617
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.34E-008 
 Octanol/air (Koa) model: 1.02E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.46E-007 
 Mackay model : 1.87E-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): 1.36E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 856.1
 Log Koc: 2.933 

 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


Click to predict properties on the Chemicalize site

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