4-(2-Bromoethyl)phenol C8H9BrO structure

C8H9BrO structure
Molecular Formula C8H9BrO
Average mass 201.061 Da
Density 1.5±0.1 g/cm3
Boiling Point 276.5±15.0 °C at 760 mmHg
Flash Point 121.1±20.4 °C
Molar Refractivity 45.4±0.3 cm3
Polarizability 18.0±0.5 10-24cm3
Surface Tension 47.3±3.0 dyne/cm
Molar Volume 133.9±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-33233]
    • Safety:

      20/21/22 Novochemy
      [NC-33233]
      20/21/36/37/39 Novochemy
      [NC-33233]
      GHS07; GHS09 Novochemy
      [NC-33233]
      H332; H403 Novochemy
      [NC-33233]
      Irritant/Light Sensitive/Store under Argon SynQuest 2701-9-11
      P309+P311; P211; P242 Novochemy
      [NC-33233]
      R52/53 Novochemy
      [NC-33233]
      Warning Novochemy
      [NC-33233]
  • Gas Chromatography

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

Density: 1.5±0.1 g/cm3
Boiling Point: 276.5±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.6±3.0 kJ/mol
Flash Point: 121.1±20.4 °C
Index of Refraction: 1.594
Molar Refractivity: 45.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.12
ACD/KOC (pH 5.5): 744.04
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 71.90
ACD/KOC (pH 7.4): 741.80
Polar Surface Area: 20 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 133.9±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) = 2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 268.89 (Adapted Stein & Brown method)
 Melting Pt (deg C): 63.79 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00167 (Modified Grain method)
 Subcooled liquid VP: 0.00386 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): 554
 log Kow used: 2.89 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1393.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.47E-008 atm-m3/mole
 Group Method: 2.08E-008 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.975E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.89 (KowWin est)
 Log Kaw used: -5.412 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.302
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7761
 Biowin2 (Non-Linear Model) : 0.0571
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7653 (weeks )
 Biowin4 (Primary Survey Model) : 3.5642 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3015
 Biowin6 (MITI Non-Linear Model): 0.0717
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7984
 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): 0.515 Pa (0.00386 mm Hg)
 Log Koa (Koawin est ): 8.302
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.83E-006 
 Octanol/air (Koa) model: 4.92E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00021 
 Mackay model : 0.000466 
 Octanol/air (Koa) model: 0.00392 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 41.4945 E-12 cm3/molecule-sec
 Half-Life = 0.258 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.093 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.000338 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1547
 Log Koc: 3.189 

 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 = 1.529 (BCF = 33.8)
 log Kow used: 2.89 (estimated)

 Volatilization from Water:
 Henry LC: 2.08E-008 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3.991E+004 hours (1663 days)
 Half-Life from Model Lake : 4.355E+005 hours (1.815E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 4.86 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 4.74 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.224 6.19 1000 
 Water 20.4 360 1000 
 Soil 79.1 720 1000 
 Sediment 0.278 3.24e+003 0 
 Persistence Time: 613 hr




 

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