5-Bromo-2-chlorophenol C6H4BrClO structure

C6H4BrClO structure
Molecular Formula C6H4BrClO
Average mass 207.452 Da
Density 1.8±0.1 g/cm3
Boiling Point 234.9±20.0 °C at 760 mmHg
Flash Point 95.9±21.8 °C
Molar Refractivity 40.7±0.3 cm3
Polarizability 16.1±0.5 10-24cm3
Surface Tension 50.1±3.0 dyne/cm
Molar Volume 116.0±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Brown Powder Novochemy
    • Safety:

      20/21/36/37/39 Novochemy
      21/22-36/37/38 Alfa Aesar B25452
      26-36/37 Alfa Aesar B25452
      36/37/38 Novochemy
      GHS07; GHS09 Novochemy
      H302-H312-H315-H319-H335 Alfa Aesar B25452
      H332; H403 Novochemy
      HARMFUL / IRRITANT Alfa Aesar B25452
      Harmful/Irritant/Light Sensitive/Air Sensitive/Store under Argon SynQuest 2601-D-52, 56146
      P280h-P305+P351+P338 Alfa Aesar B25452
      P301+P310; P337+P313 Novochemy
      R52/53 Novochemy
      Warning Alfa Aesar B25452
      Warning Novochemy
      WARNING:Harmful by skin absorption/ingestion, irritates skin Alfa Aesar B25452
      Xn Abblis Chemicals AB1007801

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

Density: 1.8±0.1 g/cm3
Boiling Point: 234.9±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.1±3.0 kJ/mol
Flash Point: 95.9±21.8 °C
Index of Refraction: 1.619
Molar Refractivity: 40.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 144.93
ACD/KOC (pH 5.5): 1222.98
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 84.07
ACD/KOC (pH 7.4): 709.39
Polar Surface Area: 20 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 116.0±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) = 3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 252.21 (Adapted Stein & Brown method)
 Melting Pt (deg C): 56.35 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00504 (Modified Grain method)
 Subcooled liquid VP: 0.00984 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): 380.4
 log Kow used: 3.05 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3487.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.65E-007 atm-m3/mole
 Group Method: 2.34E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.617E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.05 (KowWin est)
 Log Kaw used: -5.171 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.221
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4718
 Biowin2 (Non-Linear Model) : 0.0617
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4545 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2693 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3568
 Biowin6 (MITI Non-Linear Model): 0.2089
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2282
 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): 1.31 Pa (0.00984 mm Hg)
 Log Koa (Koawin est ): 8.221
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.29E-006 
 Octanol/air (Koa) model: 4.08E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.26E-005 
 Mackay model : 0.000183 
 Octanol/air (Koa) model: 0.00326 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.2655 E-12 cm3/molecule-sec
 Half-Life = 1.707 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 20.486 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.000133 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 717.6
 Log Koc: 2.856 

 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 = 1.246 (BCF = 17.64)
 log Kow used: 3.05 (estimated)

 Volatilization from Water:
 Henry LC: 2.34E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3605 hours (150.2 days)
 Half-Life from Model Lake : 3.945E+004 hours (1644 days)

 Removal In Wastewater Treatment:
 Total removal: 6.15 percent
 Total biodegradation: 0.13 percent
 Total sludge adsorption: 6.01 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.699 41 1000 
 Water 16.7 900 1000 
 Soil 82.2 1.8e+003 1000 
 Sediment 0.424 8.1e+003 0 
 Persistence Time: 1.25e+003 hr


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