4-Bromochlorobenzene C6H4BrCl structure

C6H4BrCl structure
Molecular Formula C6H4BrCl
Average mass 191.453 Da
Density 1.6±0.1 g/cm3
Boiling Point 192.7±13.0 °C at 760 mmHg
Flash Point 78.4±9.9 °C
Molar Refractivity 38.8±0.3 cm3
Polarizability 15.4±0.5 10-24cm3
Surface Tension 38.9±3.0 dyne/cm
Molar Volume 117.6±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22-36/37/38 Alfa Aesar A12160
      26-36/37 Alfa Aesar A12160
      6.1 Alfa Aesar A12160
      Danger Alfa Aesar A12160
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A12160
      H301-H315-H319-H335 Alfa Aesar A12160
      Irritant/Light Sensitive/Hygroscopic/Store under Argon SynQuest 1600-D-X2, 62249
      P280h-P305+P351+P338-P309-P310 Alfa Aesar A12160
      R36/37/38 SynQuest 1600-D-X2, 62249
      S3/7,S6,S22,S24/25,S26,S36/37/39,S45 SynQuest 1600-D-X2, 62249
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A12160
      Xi,Xn Abblis Chemicals AB1002812
  • Gas Chromatography
    • Retention Index (Kovats):

      1180 (estimated with error: 89) NIST Spectra mainlib_228478, replib_107465, replib_8260, replib_22347
    • Retention Index (Lee):

      188 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 5 min; CAS no: 106398; Active phase: HP5-MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Vrana, B.; Paschke, H.; Paschke, A.; Popp, P.; Schuurmann, G., Performance of semipermeable membrane devices for sampling of organic contaminants in groun water, J. Envirom. Monit., 7, 2005, 500-508.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1093.3 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 220 C; End time: 2 min; Start time: 10 min; CAS no: 106398; Active phase: RTX-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      1086.9 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 55 m; Column type: Capillary; Description: 40C(3min) => 20C/min =>80C =>2C/min=>240C(45min); CAS no: 106398; Active phase: CP Sil 2; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fuhrer, U.; Deissler, A.; Schreitmuller, J.; Ballschmiter, K., Analysis of Halogenated Methoxybenzenes and Hexachlorobenzene (HCB) in the Picogram m-3 Range in Marine Air, Chromatographia, 45, 1997, 414-427.) NIST Spectra nist ri
      1106.5 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 106398; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Yurawecz, M.P.; Puma, B.J., Gas chromatographic determination of electron capture sensitive volatile industrial chemical residues in foods, using AOAC pesticide multiresidue extraction and cleanup procedures, J. Ass. Offic. Anal. Chem, 69(1), 1986, 80-86.) NIST Spectra nist ri

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

Density: 1.6±0.1 g/cm3
Boiling Point: 192.7±13.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.1±3.0 kJ/mol
Flash Point: 78.4±9.9 °C
Index of Refraction: 1.575
Molar Refractivity: 38.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 289.77
ACD/KOC (pH 5.5): 2013.47
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 289.77
ACD/KOC (pH 7.4): 2013.47
Polar Surface Area: 0 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 117.6±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) = 3.53
 Log Kow (Exper. database match) = 3.54
 Exper. Ref: Dunn,WJ et al. (1983)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 195.96 (Adapted Stein & Brown method)
 Melting Pt (deg C): 6.82 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.159 (Modified Grain method)
 MP (exp database): 68 deg C
 BP (exp database): 196 deg C
 VP (exp database): 2.58E-01 mm Hg at 25 deg C
 Subcooled liquid VP: 0.687 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): 45.83
 log Kow used: 3.54 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 44.9 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 113.23 mg/L
 Wat Sol (Exper. database match) = 44.90
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.59E-003 atm-m3/mole
 Group Method: 1.90E-003 atm-m3/mole
 Exper Database: 1.45E-03 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 8.740E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.54 (exp database)
 Log Kaw used: -1.227 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 4.767
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3636
 Biowin2 (Non-Linear Model) : 0.0322
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4335 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2527 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3484
 Biowin6 (MITI Non-Linear Model): 0.2248
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0521
 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): 91.6 Pa (0.687 mm Hg)
 Log Koa (Koawin est ): 4.767
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.28E-008 
 Octanol/air (Koa) model: 1.44E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.18E-006 
 Mackay model : 2.62E-006 
 Octanol/air (Koa) model: 1.15E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.3931 E-12 cm3/molecule-sec
 Half-Life = 27.207 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.9E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 434
 Log Koc: 2.638 

 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 = 2.026 (BCF = 106.1)
 log Kow used: 3.54 (expkow database)

 Volatilization from Water:
 Henry LC: 0.00145 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.971 hours
 Half-Life from Model Lake : 137.5 hours (5.73 days)

 Removal In Wastewater Treatment:
 Total removal: 44.34 percent
 Total biodegradation: 0.14 percent
 Total sludge adsorption: 11.50 percent
 Total to Air: 32.71 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 7.52 653 1000 
 Water 11.8 900 1000 
 Soil 79.8 1.8e+003 1000 
 Sediment 0.938 8.1e+003 0 
 Persistence Time: 741 hr




 

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