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Home Page Flashcards P-Bromoacetophenone C8H7BrO structure - Flashcards

P-Bromoacetophenone C8H7BrO structure – Flashcards

Flashcard maker : Joan Grant

Molecular Formula C8H7BrO
Average mass 199.045 Da
Density 1.5±0.1 g/cm3
Boiling Point 259.9±23.0 °C at 760 mmHg
Flash Point 94.3±9.9 °C
Molar Refractivity 44.0±0.3 cm3
Polarizability 17.4±0.5 10-24cm3
Surface Tension 39.1±3.0 dyne/cm
Molar Volume 137.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      49-51 °C SynQuest
      53 °C TCI B0537
      49-53 °C Alfa Aesar
      49-52 °C Merck Millipore 3740, 821968
      50.5 °C Jean-Claude Bradley Open Melting Point Dataset 20713
      51 °C Jean-Claude Bradley Open Melting Point Dataset 14465, 4789
      49-53 °C Alfa Aesar A12222
      49-51 °C SynQuest 8558, 2617-9-04
      50-52 °C Oakwood
      [002964]
      50 °C Biosynth W-100010
      49-51 °C LabNetwork LN00193090

    • Experimental Boiling Point:

      255-256 °C Alfa Aesar A12222
      255 °C / 760 mmHg SynQuest 8558, 2617-9-04
      255 °C Oakwood
      [002964]
      255 °C Biosynth W-100010
      259.9 °C Biosynth J-501375
      255 °C LabNetwork LN00193090

    • Experimental LogP:

      2.43 Vitas-M STK358825

    • Experimental Flash Point:

      110 °C Alfa Aesar
      113 °C Biosynth W-100010
      110 °F (43.3333 °C)
      Alfa Aesar A12222
      113 °C SynQuest 8558, 2617-9-04
      113 °C LabNetwork LN00193090

    • Experimental Gravity:

      113 g/mL Biosynth W-100010
      94.3 g/mL Biosynth J-501375
  • Predicted Physico-chemical Properties

    • Predicted Melting Point:

      53 °C TCI
      53 °C TCI B0537
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar A12222
      36/37/38 Alfa Aesar A12222
      Danger Biosynth W-100010
      GHS07; GHS08 Biosynth W-100010
      H315; H319; H334; H335 Biosynth W-100010
      H315-H319-H335 Alfa Aesar A12222
      Irritant SynQuest 2617-9-04, 8558
      P261; P305+P351+P338; P342+P311 Biosynth W-100010
      P280g-P305+P351+P338 Alfa Aesar A12222
      R36/37/38,R42/43 SynQuest 2617-9-04, 8558
      S22,S24/25,S26,S36/37/39,S45 SynQuest 2617-9-04, 8558
      Warning Alfa Aesar A12222
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A12222
  • Gas Chromatography

    • Retention Index (Kovats):

      1349 (estimated with error: 89) NIST Spectra mainlib_231627, replib_22471, replib_194877, replib_118923
      1286.3 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 120 C; CAS no: 99901; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Righezza, M.; Hassani, A.; Meklati, B.Y.; Chretien, J.R., Quantitative structure-retention relationships (QSRR) of congeneric aromatics series studied on phenyl OV phases in gas chromatography, J. Chromatogr. A, 723, 1996, 77-91.) NIST Spectra nist ri
      1296.7 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 130 C; CAS no: 99901; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Righezza, M.; Hassani, A.; Meklati, B.Y.; Chretien, J.R., Quantitative structure-retention relationships (QSRR) of congeneric aromatics series studied on phenyl OV phases in gas chromatography, J. Chromatogr. A, 723, 1996, 77-91.) NIST Spectra nist ri
      1308 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 140 C; CAS no: 99901; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Righezza, M.; Hassani, A.; Meklati, B.Y.; Chretien, J.R., Quantitative structure-retention relationships (QSRR) of congeneric aromatics series studied on phenyl OV phases in gas chromatography, J. Chromatogr. A, 723, 1996, 77-91.) NIST Spectra nist ri
      1315.1 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 160 C; CAS no: 99901; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Hassani, A.; Meklati, B.Y., Gas chromatographic behaviour of monosubstituted benzenes, benzaldehydes and acetophenones on OV polymethylphenyl-silicone stationary phases, Chromatographia, 33(5/6), 1992, 267-271.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1286 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 99901; Active phase: OV-101; Data type: Normal alkane RI; Authors: Ebrahimi, P.; Hadjmohammadi, M.R., Simultaneous modeling of the Kovats retention indices on phenyl OV stationary phases with different polarity using MLR and ANN, QSAR Comb. Sci., , 2006, 836-845.) NIST Spectra nist ri
      1278 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 99901; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 259.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.8±3.0 kJ/mol
Flash Point: 94.3±9.9 °C
Index of Refraction: 1.554
Molar Refractivity: 44.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 39.81
ACD/KOC (pH 5.5): 486.25
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 39.81
ACD/KOC (pH 7.4): 486.25
Polar Surface Area: 17 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 137.1±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) = 2.56
 Log Kow (Exper. database match) = 2.43
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 240.54 (Adapted Stein & Brown method)
 Melting Pt (deg C): 41.11 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0108 (Modified Grain method)
 MP (exp database): 50.5 deg C
 BP (exp database): 257 deg C
 Subcooled liquid VP: 0.0186 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): 372.1
 log Kow used: 2.43 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1728.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.91E-006 atm-m3/mole
 Group Method: 4.55E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.602E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.43 (exp database)
 Log Kaw used: -3.796 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.226
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5493
 Biowin2 (Non-Linear Model) : 0.1247
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6008 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3848 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4378
 Biowin6 (MITI Non-Linear Model): 0.4049
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0171
 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): 2.48 Pa (0.0186 mm Hg)
 Log Koa (Koawin est ): 6.226
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.21E-006 
 Octanol/air (Koa) model: 4.13E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.37E-005 
 Mackay model : 9.68E-005 
 Octanol/air (Koa) model: 3.3E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.2209 E-12 cm3/molecule-sec
 Half-Life = 8.761 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 105.127 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 7.02E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 74.82
 Log Koc: 1.874 

 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 = 0.331 (BCF = 2.143)
 log Kow used: 2.43 (expkow database)

 Volatilization from Water:
 Henry LC: 4.55E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 183 hours (7.624 days)
 Half-Life from Model Lake : 2114 hours (88.1 days)

 Removal In Wastewater Treatment:
 Total removal: 3.16 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.81 percent
 Total to Air: 0.25 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.62 210 1000 
 Water 23.5 900 1000 
 Soil 73.8 1.8e+003 1000 
 Sediment 0.17 8.1e+003 0 
 Persistence Time: 955 hr

Click to predict properties on the Chemicalize site

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