2-(Bromomethyl)benzonitrile C8H6BrN structure

C8H6BrN structure
Molecular Formula C8H6BrN
Average mass 196.044 Da
Density 1.5±0.1 g/cm3
Boiling Point 264.6±15.0 °C at 760 mmHg
Flash Point 113.8±20.4 °C
Molar Refractivity 43.7±0.4 cm3
Polarizability 17.3±0.5 10-24cm3
Surface Tension 49.6±5.0 dyne/cm
Molar Volume 129.7±5.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-30399]
    • Safety:

      20/21/22 Novochemy
      [NC-30399]
      20/21/22-34-43 Alfa Aesar B24278
      20/21/36/37/39 Novochemy
      [NC-30399]
      24-26-36/37/39-45 Alfa Aesar B24278
      8 Alfa Aesar B24278
      9-20-26-36/37/39-45-60 Alfa Aesar B24278
      Corrosive/Harmful/Lachrymatory/Light Sensitive/Moisture Sensitive/Store under Argon SynQuest 3737-9-X6, 57466
      Danger Alfa Aesar B24278
      DANGER: CORROSIVE, POISON, burns skin and eyes Alfa Aesar B24278
      DANGER: CORROSIVE, POISON, irritates skin and eyes Alfa Aesar B24278
      GHS07; GHS09 Novochemy
      [NC-30399]
      H304; H403 Novochemy
      [NC-30399]
      H314-H302-H312-H332-H317 Alfa Aesar B24278
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-30399]
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar B24278
      R22 Novochemy
      [NC-30399]
      Warning Novochemy
      [NC-30399]
  • Gas Chromatography

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

Density: 1.5±0.1 g/cm3
Boiling Point: 264.6±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.3±3.0 kJ/mol
Flash Point: 113.8±20.4 °C
Index of Refraction: 1.588
Molar Refractivity: 43.7±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.36
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 46.82
ACD/KOC (pH 5.5): 546.17
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.82
ACD/KOC (pH 7.4): 546.17
Polar Surface Area: 24 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 49.6±5.0 dyne/cm
Molar Volume: 129.7±5.0 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) = 2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 269.38 (Adapted Stein & Brown method)
 Melting Pt (deg C): 57.06 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00493 (Modified Grain method)
 Subcooled liquid VP: 0.00976 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): 209
 log Kow used: 2.43 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 48.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.62E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.085E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.43 (KowWin est)
 Log Kaw used: -3.568 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.998
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9150
 Biowin2 (Non-Linear Model) : 0.6048
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7125 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5351 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2745
 Biowin6 (MITI Non-Linear Model): 0.0431
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8061
 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): 1.3 Pa (0.00976 mm Hg)
 Log Koa (Koawin est ): 5.998
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.31E-006 
 Octanol/air (Koa) model: 2.44E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.33E-005 
 Mackay model : 0.000184 
 Octanol/air (Koa) model: 1.95E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.6166 E-12 cm3/molecule-sec
 Half-Life = 17.347 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000134 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 313.5
 Log Koc: 2.496 

 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 = 1.172 (BCF = 14.85)
 log Kow used: 2.43 (estimated)

 Volatilization from Water:
 Henry LC: 6.62E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 125.3 hours (5.219 days)
 Half-Life from Model Lake : 1484 hours (61.83 days)

 Removal In Wastewater Treatment:
 Total removal: 3.27 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.80 percent
 Total to Air: 0.37 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.07 416 1000 
 Water 23.4 900 1000 
 Soil 73.3 1.8e+003 1000 
 Sediment 0.169 8.1e+003 0 
 Persistence Time: 948 hr




 

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