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Home Page Flashcards 2-Bromophenol C6H5BrO structure - Flashcards

2-Bromophenol C6H5BrO structure – Flashcards

Flashcard maker : Cindy Krause

Molecular Formula C6H5BrO
Average mass 173.007 Da
Density 1.7±0.1 g/cm3
Boiling Point 194.5±0.0 °C at 760 mmHg
Flash Point 42.2±0.0 °C
Molar Refractivity 35.8±0.3 cm3
Polarizability 14.2±0.5 10-24cm3
Surface Tension 47.2±3.0 dyne/cm
Molar Volume 104.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      3-37 °C SynQuest
      5 °C Alfa Aesar
      5 °C Jean-Claude Bradley Open Melting Point Dataset 14214, 2228
      5.6 °C Jean-Claude Bradley Open Melting Point Dataset 16712, 20831
      5 °C Alfa Aesar A14112
      3-37 °C SynQuest 56141, 2601-9-02
      6 °C Oakwood
      [008838]
      5 °C LabNetwork LN00182018
      5.6 °C FooDB FDB008766

    • Experimental Boiling Point:

      194-195 °C Alfa Aesar
      194-195 °C Matrix Scientific
      194-195 °C Alfa Aesar A14112
      194-195 °C Matrix Scientific 084905
      195 °C SynQuest 56141, 2601-9-02
      84-86 °C / 12 mm (223.6569-226.367 °C / 760 mmHg)
      Oakwood
      [008838]
      195 °C LabNetwork LN00182018
      194 °C FooDB FDB008766

    • Experimental Flash Point:

      3 °C TCI B0630
      89 °C Alfa Aesar
      89 °C Alfa Aesar
      89 °F (31.6667 °C)
      Alfa Aesar A14112
      42 °C SynQuest 56141, 2601-9-02
      42 °C Oakwood
      [008838]
      108 °C LabNetwork LN00182018

    • Experimental Gravity:

      1.492 g/mL SynQuest
      1.492 g/l SynQuest 56141
      20 g/mL Merck Millipore 1821
      20 g/l Merck Millipore 1821, 804166
      25 g/mL SynQuest 2601-9-02
      1.636 g/mL Alfa Aesar A14112
      1.636 g/mL Matrix Scientific 084905
      1.49 g/mL SynQuest 2601-9-02
      1.492 g/mL Oakwood
      [008838]

    • Experimental Refraction Index:

      1.589 Alfa Aesar A14112
  • Predicted Physico-chemical Properties

    • Predicted Melting Point:

      3-7 °C J&K Scientific 176176
  • Miscellaneous

    • Safety:

      21/22-36/37/38-50 Alfa Aesar A14112
      26-36/37-61 Alfa Aesar A14112
      9 Alfa Aesar A14112
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar A14112
      Flammable/Harmful/Irritant/Light Sensitive/Store under Argon SynQuest 2601-9-02
      H400-H302-H312-H315-H319-H335 Alfa Aesar A14112
      Harmful/Irritant/Very toxic for aquatic life/Light Sensitive/Store under Argon SynQuest 56141
      Harmful/Light Sensitive/Store under Argon SynQuest 2601-9-02
      IRRITANT Matrix Scientific 084905
      P261-P280h-P273-P305+P351+P338 Alfa Aesar A14112
      R10,R21/22,R36/37/38,R50 SynQuest 2601-9-02, 56141
      S16,S23,S24/25,S26,S36/37/39,S45,S61 SynQuest 2601-9-02, 56141
      Warning Alfa Aesar A14112
      WARNING:Harmful by skin absorption/ingestion, irritates skin Alfa Aesar A14112
  • Gas Chromatography

    • Retention Index (Kovats):

      1221 (estimated with error: 89) NIST Spectra mainlib_228142, replib_22084

    • Retention Index (Normal Alkane):

      1039 (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: 95567; 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

    • Retention Index (Linear):

      1043.5 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 95567; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri
      1060 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 3.05 m; Column type: Packed; Heat rate: 10 K/min; Start T: 40 C; End T: 250 C; End time: 60 min; Start time: 4 min; CAS no: 95567; Active phase: SE-30; Carrier gas: He; Substrate: Supelcoport and Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172.) NIST Spectra nist ri
      1065 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 3.05 m; Column type: Packed; Heat rate: 10 K/min; Start T: 40 C; End T: 210 C; End time: 30 min; Start time: 10 min; CAS no: 95567; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb AW; Data type: Linear RI; Authors: Buchman, O.; Cao, G.-Y.; Peng, C.T., Structure assignment by retention index in gas-liquid radiochromatography of substituted cyclohexenes, J. Chromatogr., 312, 1984, 75-90.) NIST Spectra nist ri
      1064 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Description: 50C(2min)=>(20C/min)=>120C=>(7C/min)=>310C(10min); CAS no: 95567; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Yasuhara, A.; Shiraishi, H.; Nishikawa, M.; Yamamoto, T.; Uehiro, T.; Nakasugi, O.; Okumura, T.; Kenmotsu, K.; Fukui, H.; Nagase, M.; Ono, Y.; Kawagoshi, Y.; Baba, K.; Noma, Y., Determination of organic components in leachates from hazardous waste disposal sites in Japan by gas chromatography-mass spectrometry, J. Chromatogr. A, 774, 1997, 321-332.) NIST Spectra nist ri
      1943 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 10 K/min; Start T: 40 C; End T: 210 C; End time: 30 min; Start time: 10 min; CAS no: 95567; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Supelcoport; Data type: Linear RI; Authors: Buchman, O.; Cao, G.-Y.; Peng, C.T., Structure assignment by retention index in gas-liquid radiochromatography of substituted cyclohexenes, J. Chromatogr., 312, 1984, 75-90.) NIST Spectra nist ri

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

Density: 1.7±0.1 g/cm3
Boiling Point: 194.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 44.8±3.0 kJ/mol
Flash Point: 42.2±0.0 °C
Index of Refraction: 1.605
Molar Refractivity: 35.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 39.48
ACD/KOC (pH 5.5): 483.20
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 36.17
ACD/KOC (pH 7.4): 442.77
Polar Surface Area: 20 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 104.0±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) = 2.40
 Log Kow (Exper. database match) = 2.35
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 223.04 (Adapted Stein & Brown method)
 Melting Pt (deg C): 38.43 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.254 (Mean VP of Antoine & Grain methods)
 MP (exp database): 5.6 deg C
 BP (exp database): 194.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2227
 log Kow used: 2.35 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 14308 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.23E-007 atm-m3/mole
 Group Method: 2.74E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.596E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.35 (exp database)
 Log Kaw used: -5.040 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.390
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6707
 Biowin2 (Non-Linear Model) : 0.4459
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7372 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4843 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4613
 Biowin6 (MITI Non-Linear Model): 0.5005
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5351
 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): 30.5 Pa (0.229 mm Hg)
 Log Koa (Koawin est ): 7.390
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.83E-008 
 Octanol/air (Koa) model: 6.03E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.55E-006 
 Mackay model : 7.86E-006 
 Octanol/air (Koa) model: 0.000482 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 9.6921 E-12 cm3/molecule-sec
 Half-Life = 1.104 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 13.243 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 5.7E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 443.1
 Log Koc: 2.646 

 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 = 1.109 (BCF = 12.87)
 log Kow used: 2.35 (expkow database)

 Volatilization from Water:
 Henry LC: 2.74E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2812 hours (117.2 days)
 Half-Life from Model Lake : 3.079E+004 hours (1283 days)

 Removal In Wastewater Treatment:
 Total removal: 2.75 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.63 percent
 Total to Air: 0.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.721 26.5 1000 
 Water 22.9 900 1000 
 Soil 76.2 1.8e+003 1000 
 Sediment 0.145 8.1e+003 0 
 Persistence Time: 1.04e+003 hr

Click to predict properties on the Chemicalize site

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