4-Bromoaniline C6H6BrN structure

C6H6BrN structure
Molecular Formula C6H6BrN
Average mass 172.023 Da
Density 1.6±0.1 g/cm3
Boiling Point 225.9±13.0 °C at 760 mmHg
Flash Point 90.4±19.8 °C
Molar Refractivity 38.2±0.3 cm3
Polarizability 15.1±0.5 10-24cm3
Surface Tension 47.7±3.0 dyne/cm
Molar Volume 107.9±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      .; white to light yellow Indofine
      [CS-116]
      brown crystals Oxford University Chemical Safety Data (No longer updated) More details
      Not Available Novochemy
      [NC-30671]
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents, peroxides, acids, acid chlorides, acid anhydrides, chloroformates. May be air sensitive. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-MUS LD50 289 mg kg-1, IPR-MUS LD50 248 mg kg-1, SKN-RAT LD50 536 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy
      [NC-30671]
      20/21/22-33-36/38 Alfa Aesar A15126
      20/21/36/37/39 Novochemy
      [NC-30671]
      26-28-36/37 Alfa Aesar A15126
      6.1 Alfa Aesar A15126
      Danger Alfa Aesar A15126
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A15126
      GHS07; GHS09 Novochemy
      [NC-30671]
      H311-H373-H302-H332-H315-H319 Alfa Aesar A15126
      H332; H403 Novochemy
      [NC-30671]
      IRRITANT Matrix Scientific 081104
      P280h-P305+P351+P338-P302+P352 Alfa Aesar A15126
      P309+P311; P211; P242 Novochemy
      [NC-30671]
      R52/53 Novochemy
      [NC-30671]
      Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Toxic/Harmful/Irritant/Light Sensitive/Air Sensitive/Store under Argon/Keep Cold SynQuest 3630-9-X9, 68103
      Warning Novochemy
      [NC-30671]
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A15126
  • Gas Chromatography
    • Retention Index (Kovats):

      1312 (estimated with error: 89) NIST Spectra mainlib_290656, replib_157805, replib_228269, replib_372297
      1300 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 106401; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb A AW; Data type: Kovats RI; Authors: Oszczapowicz, J.; Osek, J.; Ciszkowski, K.; Krawczyk, W.; Ostrowski, M., Retention Indices of Dimethylbenzamidines and Benzylideneamines on a Non-Polar Column, J. Chromatogr., 330, 1985, 79-85., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 106401; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW; Data type: Kovats RI; Authors: Oszczapowicz, J.; Osek, J.; Dolecka, E., Retention indices of dimethylformamidines, dimethylacetamidines and tetramethylguanidines on a non-polar column, J. Chromatogr., 315, 1984, 95-100.) 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: 225.9±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.2±3.0 kJ/mol
Flash Point: 90.4±19.8 °C
Index of Refraction: 1.626
Molar Refractivity: 38.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.05
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.68
ACD/KOC (pH 5.5): 302.17
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 21.19
ACD/KOC (pH 7.4): 309.64
Polar Surface Area: 26 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 107.9±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) = 1.97
 Log Kow (Exper. database match) = 2.26
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 235.40 (Adapted Stein & Brown method)
 Melting Pt (deg C): 37.93 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0229 (Modified Grain method)
 MP (exp database): 66.4 deg C
 Subcooled liquid VP: 0.0561 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): 706.7
 log Kow used: 2.26 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5891.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.59E-007 atm-m3/mole
 Group Method: 9.09E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.335E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.26 (exp database)
 Log Kaw used: -4.508 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.768
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3216
 Biowin2 (Non-Linear Model) : 0.0466
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5481 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3377 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2423
 Biowin6 (MITI Non-Linear Model): 0.1565
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1765
 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): 7.48 Pa (0.0561 mm Hg)
 Log Koa (Koawin est ): 6.768
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.01E-007 
 Octanol/air (Koa) model: 1.44E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.45E-005 
 Mackay model : 3.21E-005 
 Octanol/air (Koa) model: 0.000115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 30.8532 E-12 cm3/molecule-sec
 Half-Life = 0.347 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.160 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.33E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 72.53
 Log Koc: 1.861 

 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 = 1.040 (BCF = 10.97)
 log Kow used: 2.26 (expkow database)

 Volatilization from Water:
 Henry LC: 9.09E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 846.1 hours (35.26 days)
 Half-Life from Model Lake : 9341 hours (389.2 days)

 Removal In Wastewater Treatment:
 Total removal: 2.62 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.47 percent
 Total to Air: 0.05 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.41 8.32 1000 
 Water 26.2 900 1000 
 Soil 73.2 1.8e+003 1000 
 Sediment 0.144 8.1e+003 0 
 Persistence Time: 886 hr




 

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