1-(2-Bromophenyl)ethanol C8H9BrO structure

C8H9BrO structure
Molecular Formula C8H9BrO
Average mass 201.061 Da
Density 1.5±0.1 g/cm3
Boiling Point 243.5±0.0 °C at 760 mmHg
Flash Point 113.3±20.4 °C
Molar Refractivity 45.0±0.3 cm3
Polarizability 17.9±0.5 10-24cm3
Surface Tension 42.9±3.0 dyne/cm
Molar Volume 136.7±3.0 cm3
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-13586]
    • Safety:

      20/21/22 Novochemy
      [NC-13586]
      20/21/36/37/39 Novochemy
      [NC-13586]
      GHS07; GHS09 Novochemy
      [NC-13586]
      H304; H332 Novochemy
      [NC-13586]
      Irritant SynQuest 2602-9-02
      P309+P311; P211; P242 Novochemy
      [NC-13586]
      R22 Novochemy
      [NC-13586]
      Warning Novochemy
      [NC-13586]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 243.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.8±3.0 kJ/mol
Flash Point: 113.3±20.4 °C
Index of Refraction: 1.573
Molar Refractivity: 45.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.15
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 26.60
ACD/KOC (pH 5.5): 364.35
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 26.60
ACD/KOC (pH 7.4): 364.35
Polar Surface Area: 20 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 136.7±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) = 2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 255.76 (Adapted Stein & Brown method)
 Melting Pt (deg C): 43.50 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0015 (Modified Grain method)
 Subcooled liquid VP: 0.00221 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): 1289
 log Kow used: 2.38 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4964.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.15E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.079E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.38 (KowWin est)
 Log Kaw used: -5.328 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.708
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7002
 Biowin2 (Non-Linear Model) : 0.3997
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7788 (weeks )
 Biowin4 (Primary Survey Model) : 3.5336 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4654
 Biowin6 (MITI Non-Linear Model): 0.4975
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5406
 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): 0.295 Pa (0.00221 mm Hg)
 Log Koa (Koawin est ): 7.708
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.02E-005 
 Octanol/air (Koa) model: 1.25E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000368 
 Mackay model : 0.000814 
 Octanol/air (Koa) model: 0.001 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 8.5743 E-12 cm3/molecule-sec
 Half-Life = 1.247 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 14.969 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000591 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 40.87
 Log Koc: 1.611 

 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 = 0.485 (BCF = 3.055)
 log Kow used: 2.38 (estimated)

 Volatilization from Water:
 Henry LC: 1.15E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7220 hours (300.9 days)
 Half-Life from Model Lake : 7.889E+004 hours (3287 days)

 Removal In Wastewater Treatment:
 Total removal: 2.80 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.70 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 1.06 29.9 1000 
 Water 23.5 360 1000 
 Soil 75.3 720 1000 
 Sediment 0.136 3.24e+003 0 
 Persistence Time: 567 hr




 

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