1-Bromononane C9H19Br structure – Flashcards

Flashcard maker : Tommy Mason

C9H19Br structure
Molecular Formula C9H19Br
Average mass 207.151 Da
Density 1.1±0.1 g/cm3
Boiling Point 221.6±3.0 °C at 760 mmHg
Flash Point 90.0±0.0 °C
Molar Refractivity 51.5±0.3 cm3
Polarizability 20.4±0.5 10-24cm3
Surface Tension 29.2±3.0 dyne/cm
Molar Volume 190.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -29 °C Jean-Claude Bradley Open Melting Point Dataset 14503
    • Experimental Boiling Point:

      200-201 °C Alfa Aesar
      201 °C Matrix Scientific
      200-201 °C Alfa Aesar A10577
      201 °C Matrix Scientific 004606
      200-201 °C SynQuest 59945, 1100-9-X0
      221.6 °C Biosynth J-504469
      200-201 °C LabNetwork LN00117221
    • Experimental Optical Rotation:

      1.454 Matrix Scientific 004606
    • Experimental LogP:

      5.399 Vitas-M STK802041
    • Experimental Flash Point:

      90 °C Alfa Aesar
      90 °F (32.2222 °C)
      Alfa Aesar A10577
      90 °C SynQuest 59945, 1100-9-X0
      90 °C LabNetwork LN00117221
    • Experimental Gravity:

      20 g/mL Merck Millipore 3681
      20 g/l Merck Millipore 3681, 821710
      1.086 g/mL Alfa Aesar A10577
      1.084 g/mL Matrix Scientific 004606
      1.086 g/mL SynQuest 1100-9-X0
      90 g/mL Biosynth J-504469
    • Experimental Refraction Index:

      1.455 Alfa Aesar A10577
      1.454 Matrix Scientific 004606
      1.454 SynQuest 59945, 1100-9-X0
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A10577
      IRRITANT Matrix Scientific 004606
      Irritant SynQuest 1100-9-X0, 59945
  • Gas Chromatography
    • Retention Index (Kovats):

      1212 (estimated with error: 62) NIST Spectra mainlib_9449, replib_113264, replib_232170, replib_107644
      1235.2 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.4 m; Column type: Packed; Start T: 130 C; CAS no: 693583; Active phase: Apolane; Carrier gas: He; Substrate: Chromosorb; Data type: Kovats RI; Authors: Riedo, F.; Fritz, D.; Tarjan, G.; Kovats, E.Sz., A tailor-made C87 hydrocarbon as a possible non-polar standard stationary phase for gas chromatography, J. Chromatogr., 126, 1976, 63-83.) NIST Spectra nist ri
      1220 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 115 C; CAS no: 693583; Active phase: Squalane; Data type: Kovats RI; Authors: Lafosse, M.; Thuaud-Chourrout, N., Etude du comportement de composes halogenes et methoxyles en CG dans le cas de quatre phases stationnaires liquides pouvant former des liaisons de type donneur-accepteur d’electrons avec les groupes fonctionnels de ces composes, Chromatographia, 8(4), 1975, 195-202.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1231 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 693583; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Informational Maitenance of Gas Chromatographic Identification of Organic Compounds in Ecoanalytical Investigations, Z. Anal. Chem., 51(11), 1996, 1140-1148, In original 1140-1148.) NIST Spectra nist ri
      1237.9 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 20 C; End T: 200 C; Start time: 5 min; CAS no: 693583; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yasuhara, A.; Morita, M.; Fuwa, K., Temperature-programmed retention indices of 221 halogenated organic compounds with 1-bromoalkanes as references, J. Chromatogr., 328, 1985, 35-48.) NIST Spectra nist ri
      1244 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 693583; Active phase: Apiezon L; Data type: Normal alkane RI; Authors: Arruda, A.C.S.; Junkes, B. da.S.; Souza, E.S.; Yunes, R.A.; Heizen, V.E.F., Semi-Emlirical Topological Index to Predict Properties of Halogenated Aliphatic Compounds, J. Chemometrics, 22(3-4), 2008, 186-194.) NIST Spectra nist ri
      1235 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 693583; Active phase: C78, Branched paraffin; Data type: Normal alkane RI; Authors: Dallos, A.; Kresz, R.; Kovats, E., Solvation properties and limiting activity coefficients of halogenated hydrocarbons in C78H158 branched saturated alkane solvent, Fluid Phase Equilib., 210, 2003, 57-67.) NIST Spectra nist ri
    • Retention Index (Linear):

      1240 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=;8C/min=;200(1min)=;5C/min=;300C(25min); CAS no: 693583; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri
      1476 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=;8C/min=;200(1min)=;5C/min=;300C(25min); Heat rate: 5 K/min; Start T: 40 C; End T: 220 C; End time: 30 min; Start time: 3 min; CAS no: 693583; Active phase: HP-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri
      1478 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=;5C/min=;220(1min)=;5C/min=;300C(25min); Heat rate: 5 K/min; Start T: 40 C; End T: 220 C; End time: 30 min; Start time: 3 min; CAS no: 693583; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri
      1496 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 693583; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) 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: 221.6±3.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.9±3.0 kJ/mol
Flash Point: 90.0±0.0 °C
Index of Refraction: 1.453
Molar Refractivity: 51.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 5.43
ACD/BCF (pH 5.5): 7849.50
ACD/KOC (pH 5.5): 21355.95
ACD/LogD (pH 7.4): 5.43
ACD/BCF (pH 7.4): 7849.50
ACD/KOC (pH 7.4): 21355.95
Polar Surface Area: 0 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 29.2±3.0 dyne/cm
Molar Volume: 190.3±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) = 5.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 210.44 (Adapted Stein & Brown method)
 Melting Pt (deg C): -6.48 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.314 (Mean VP of Antoine & Grain methods)
 BP (exp database): 88 @ 4 mm Hg deg C
 VP (exp database): 1.20E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.757
 log Kow used: 5.10 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.3948 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.19E-002 atm-m3/mole
 Group Method: 9.09E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.871E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.10 (KowWin est)
 Log Kaw used: 0.525 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.575
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7112
 Biowin2 (Non-Linear Model) : 0.0736
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0687 (weeks )
 Biowin4 (Primary Survey Model) : 3.8533 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5883
 Biowin6 (MITI Non-Linear Model): 0.3646
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.0058
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 16 Pa (0.12 mm Hg)
 Log Koa (Koawin est ): 4.575
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.88E-007 
 Octanol/air (Koa) model: 9.23E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.77E-006 
 Mackay model : 1.5E-005 
 Octanol/air (Koa) model: 7.38E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 9.2315 E-12 cm3/molecule-sec
 Half-Life = 1.159 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 13.904 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.09E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1724
 Log Koc: 3.236 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 3.176E-009 L/mol-sec
 Kb Half-Life at pH 8: 6.915E+006 years 
 Kb Half-Life at pH 7: 6.915E+007 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.231 (BCF = 170.1)
 log Kow used: 5.10 (estimated)

 Volatilization from Water:
 Henry LC: 0.0909 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.478 hours
 Half-Life from Model Lake : 136.8 hours (5.7 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 98.17 percent
 Total biodegradation: 0.20 percent
 Total sludge adsorption: 52.74 percent
 Total to Air: 45.24 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.71 27.8 1000 
 Water 14.1 360 1000 
 Soil 62.2 720 1000 
 Sediment 20 3.24e+003 0 
 Persistence Time: 425 hr




 

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