phenacyl chloride C8H7ClO structure

Flashcard maker : Lily Taylor

C8H7ClO structure
Molecular Formula C8H7ClO
Average mass 154.594 Da
Density 1.2±0.1 g/cm3
Boiling Point 244.5±0.0 °C at 760 mmHg
Flash Point 104.8±11.0 °C
Molar Refractivity 41.1±0.3 cm3
Polarizability 16.3±0.5 10-24cm3
Surface Tension 39.1±3.0 dyne/cm
Molar Volume 132.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      52-56 °C Alfa Aesar
      54-56 °C Oxford University Chemical Safety Data (No longer updated) More details
      55 °C Jean-Claude Bradley Open Melting Point Dataset 15233, 15892
      -93 °C Jean-Claude Bradley Open Melting Point Dataset 15233, 15892
      56.5 °C Jean-Claude Bradley Open Melting Point Dataset 19669
      54 °C Jean-Claude Bradley Open Melting Point Dataset 2443
      -93.4 °C Jean-Claude Bradley Open Melting Point Dataset 21319
      54-56 °C Matrix Scientific
      52-56 °C Alfa Aesar A10749
      54-56 °C Matrix Scientific 084861
      54-56 °C SynQuest 66712, 2617-5-Z2
      55 °C Biosynth Q-200259
      56 °C LabNetwork LN00182275
    • Experimental Boiling Point:

      243-244 °C Alfa Aesar
      472 F (244.4444 °C)
      NIOSH AM6300000
      244 °C Oxford University Chemical Safety Data (No longer updated) More details
      244-245 °C Matrix Scientific
      243-244 °C Alfa Aesar A10749
      244-245 °C Matrix Scientific 084861
      244-245 °C SynQuest 66712, 2617-5-Z2
      245 °C LabNetwork LN00182275
    • Experimental Ionization Potent:

      9.44 Ev NIOSH AM6300000
    • Experimental Vapor Pressure:

      0.005 mmHg NIOSH AM6300000
    • Experimental Flash Point:

      244 F (117.7778 °C)
      NIOSH AM6300000
      118 °C Alfa Aesar
      118 °C Biosynth Q-200259
      118 °F (47.7778 °C)
      Alfa Aesar A10749
      118 °C LabNetwork LN00182275
    • Experimental Gravity:

      1.324 g/mL Alfa Aesar A10749
      1.324 g/mL Matrix Scientific 084861
      1.324 g/mL SynQuest 2617-5-Z2
      118 g/mL Biosynth Q-200259
    • Experimental Solubility:

      Insoluble NIOSH AM6300000
  • Miscellaneous
    • Appearance:

      Colorless to gray crystalline solid with a sharp, irritating odor. NIOSH AM6300000
      tan crystalline powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      May decompose upon exposure to air or water. Incompatible withbases, amines, alcohols. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 50 mg kg-1, IPR-RAT LD50 36 mg kg-1, ORL-MUD LD50 139 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      23/25-37/38-41 Alfa Aesar A10749
      6.1 Alfa Aesar A10749
      9-20-26-36/37/39-45 Alfa Aesar A10749
      Danger Alfa Aesar A10749
      Danger Biosynth Q-200259
      DANGER: POISON, severe eye, skin and lung irritant Alfa Aesar A10749
      GHS05; GHS06; GHS08 Biosynth Q-200259
      H300; H311; H315; H318; H331; H334; H335 Biosynth Q-200259
      H300-H330-H318-H315-H335 Alfa Aesar A10749
      IRRITANT Matrix Scientific 084861
      P260-P301+P310-P304+P340-P305+P351+P338-P320-P330-P405-P501a Alfa Aesar A10749
      P261; P264; P280; P301+P310; P305+P351+P338; P311 Biosynth Q-200259
      R23/24,R28,R36/37/38 SynQuest 2617-5-Z2, 66712
      S13,S22,S24/25,S26,S28,S36/37/39,S45 SynQuest 2617-5-Z2, 66712
      Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Very Toxic/Lachrymatory/Store under Argon SynQuest 2617-5-Z2, 66712
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH AM6300000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH AM6300000
    • Symptoms:

      Irritation eyes, skin, respiratory system; pulmonary edema NIOSH AM6300000
    • Target Organs:

      Eyes, skin, respiratory system NIOSH AM6300000
    • Incompatibility:

      Water, steam, strong oxidizers [Note: Slowly corrodes metals.] NIOSH AM6300000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: Daily Provide: Eyewash NIOSH AM6300000
    • Exposure Limits:

      NIOSH REL : TWA 0.3 mg/m 3 (0.05 ppm) OSHA PEL : TWA 0.3 mg/m 3 (0.05 ppm) NIOSH AM6300000
  • Gas Chromatography
    • Retention Index (Kovats):

      1254 (estimated with error: 89) NIST Spectra mainlib_231776, replib_289461, replib_290991
      1231 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Capillary; Start T: 100 C; CAS no: 532274; Active phase: Methyl Silicone; Carrier gas: H2; Phase thickness: 2.65 um; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G.; Hack, W.; Wolf, J., Optimal Selection of Gas Chromatographic Columns for the Analytical Control of Chemical Warfare Agents by Application of Information Theory to Retention Data, Anal. Chem., 65(20), 1993, 2903-2906.) NIST Spectra nist ri
      1241 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Capillary; Start T: 120 C; CAS no: 532274; Active phase: Methyl Silicone; Carrier gas: H2; Phase thickness: 2.65 um; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G.; Hack, W.; Wolf, J., Optimal Selection of Gas Chromatographic Columns for the Analytical Control of Chemical Warfare Agents by Application of Information Theory to Retention Data, Anal. Chem., 65(20), 1993, 2903-2906.) NIST Spectra nist ri
      2083.4 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 10 m; Column type: Capillary; Start T: 130 C; CAS no: 532274; Active phase: PEG-20M; Phase thickness: 1.33 um; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G.; Hack, W.; Wolf, J., Optimal Selection of Gas Chromatographic Columns for the Analytical Control of Chemical Warfare Agents by Application of Information Theory to Retention Data, Anal. Chem., 65(20), 1993, 2903-2906.) NIST Spectra nist ri
      2101 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 10 m; Column type: Capillary; Start T: 160 C; CAS no: 532274; Active phase: PEG-20M; Phase thickness: 1.33 um; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G.; Hack, W.; Wolf, J., Optimal Selection of Gas Chromatographic Columns for the Analytical Control of Chemical Warfare Agents by Application of Information Theory to Retention Data, Anal. Chem., 65(20), 1993, 2903-2906.) NIST Spectra nist ri
      2113 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 10 m; Column type: Capillary; Start T: 180 C; CAS no: 532274; Active phase: PEG-20M; Phase thickness: 1.33 um; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G.; Hack, W.; Wolf, J., Optimal Selection of Gas Chromatographic Columns for the Analytical Control of Chemical Warfare Agents by Application of Information Theory to Retention Data, Anal. Chem., 65(20), 1993, 2903-2906.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1283 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 532274; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Staples, E.J., Creating a compound library for chemical warfare agents for the ZNose, 2006.) NIST Spectra nist ri
      1237 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 532274; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri
    • Retention Index (Linear):

      1230 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 2 min; CAS no: 532274; Active phase: OV-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Kostiainen, O., Gas Chromatography in Screening of Chemicals Related to the Chemical Weapons Convention, in Encyclopedia of Analytical Chemistry, Meyers, R.A., ed(s), John Wiley & Sons Ltd, Chichester, 2000, 963-979., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 200 C; Start time: 2 min; CAS no: 532274; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Gandhe, B.R.; Malhotra, R.C.; Gutch, P.K., Gas chromatographic retention indices of tear gases on capillary columns, J. Chromatogr., 479, 1989, 165-169.) NIST Spectra nist ri
      1230.2 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 300 C; End time: 5 min; Start time: 2 min; CAS no: 532274; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: D’Agostino, P.A.; Provost, L.R., Gas chromatographic retention indices of chemical warfare agents and simulants, J. Chromatogr., 331, 1985, 47-54.) NIST Spectra nist ri
      1283 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 300 C; Start time: 2 min; CAS no: 532274; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: D’Agostino, P.A.; Provost, L.R., Gas chromatographic retention indices of chemical warfare agents and simulants, J. Chromatogr., 331, 1985, 47-54.) NIST Spectra nist ri
      2114.4 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 532274; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: D’Agostino, P.A.; Provost, L.R., Gas chromatographic retention indices of chemical warfare agents and simulants, J. Chromatogr., 331, 1985, 47-54.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 244.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 48.2±3.0 kJ/mol
Flash Point: 104.8±11.0 °C
Index of Refraction: 1.534
Molar Refractivity: 41.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.70
ACD/KOC (pH 5.5): 261.14
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.70
ACD/KOC (pH 7.4): 261.14
Polar Surface Area: 17 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 132.3±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) = 1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 241.13 (Adapted Stein & Brown method)
 Melting Pt (deg C): 20.08 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0159 (Modified Grain method)
 MP (exp database): 56.5 deg C
 BP (exp database): 247 deg C
 VP (exp database): 7.60E-03 mm Hg at 25 deg C
 Subcooled liquid VP: 0.0156 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1635
 log Kow used: 1.93 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2484.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.46E-006 atm-m3/mole
 Group Method: 3.30E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.978E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.93 (KowWin est)
 Log Kaw used: -3.849 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.779
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6975
 Biowin2 (Non-Linear Model) : 0.5761
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6839 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5068 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4615
 Biowin6 (MITI Non-Linear Model): 0.3290
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1966
 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): 2.08 Pa (0.0156 mm Hg)
 Log Koa (Koawin est ): 5.779
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.44E-006 
 Octanol/air (Koa) model: 1.48E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.21E-005 
 Mackay model : 0.000115 
 Octanol/air (Koa) model: 1.18E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.0437 E-12 cm3/molecule-sec
 Half-Life = 5.234 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 62.805 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 8.37E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 89.26
 Log Koc: 1.951 

 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 = -0.056 (BCF = 0.8795)
 log Kow used: 1.93 (estimated)

 Volatilization from Water:
 Henry LC: 3.3E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 221.9 hours (9.245 days)
 Half-Life from Model Lake : 2525 hours (105.2 days)

 Removal In Wastewater Treatment:
 Total removal: 2.37 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.09 percent
 Total to Air: 0.19 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.72 126 1000 
 Water 31.7 900 1000 
 Soil 65.5 1.8e+003 1000 
 Sediment 0.113 8.1e+003 0 
 Persistence Time: 810 hr




 

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