1-phenethyl bromide C8H9Br structure

C8H9Br structure
Molecular Formula C8H9Br
Average mass 185.061 Da
Density 1.4±0.1 g/cm3
Boiling Point 220.5±0.0 °C at 760 mmHg
Flash Point 89.4±0.0 °C
Molar Refractivity 43.5±0.3 cm3
Polarizability 17.3±0.5 10-24cm3
Surface Tension 37.9±3.0 dyne/cm
Molar Volume 135.4±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
    • Safety:

      20/21/22 Novochemy
      20/21/36/37/39 Novochemy
      22-36/37/38 Alfa Aesar A12528
      26-36/37 Alfa Aesar A12528
      26-36/37-60 Alfa Aesar A12528
      GHS07 Biosynth W-108845
      GHS07; GHS09 Novochemy
      H302; H319 Biosynth W-108845
      H302-H315-H319-H335 Alfa Aesar A12528
      H304; H332; H403 Novochemy
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A12528
      P305+P351+P338 Biosynth W-108845
      P332+P313; P305+P351+P338 Novochemy
      R22 Novochemy
      Warning Alfa Aesar A12528
      Warning Biosynth W-108845
      Warning Novochemy
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A12528
  • Gas Chromatography
    • Retention Index (Kovats):

      1189 (estimated with error: 62) NIST Spectra mainlib_228697, replib_58851, replib_107636, replib_7827, replib_335246
      1219 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.25 m; Column type: Packed; Start T: 130 C; CAS no: 103639; Active phase: Apiezon L; Substrate: Celite; Data type: Kovats RI; Authors: Wehrli, A.; Kovats, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 7, 1959, 2709-2736.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 220.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.8±3.0 kJ/mol
Flash Point: 89.4±0.0 °C
Index of Refraction: 1.556
Molar Refractivity: 43.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 145.71
ACD/KOC (pH 5.5): 1230.91
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 145.71
ACD/KOC (pH 7.4): 1230.91
Polar Surface Area: 0 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 135.4±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) = 3.37
 Log Kow (Exper. database match) = 3.09
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 215.31 (Adapted Stein & Brown method)
 Melting Pt (deg C): 2.52 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.138 (Mean VP of Antoine & Grain methods)
 MP (exp database): -65.7 deg C
 BP (exp database): 219 deg C
 VP (exp database): 2.45E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 119.5
 log Kow used: 3.09 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 39 mg/L (25 deg C)
 Exper. Ref: MACKAY,D & SHIU,WY (1981)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 45.124 mg/L
 Wat Sol (Exper. database match) = 39.00
 Exper. Ref: MACKAY,D & SHIU,WY (1981)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.10E-004 atm-m3/mole
 Group Method: 1.69E-004 atm-m3/mole
 Exper Database: 1.52E-03 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.812E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.09 (exp database)
 Log Kaw used: -1.207 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 4.297
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7960
 Biowin2 (Non-Linear Model) : 0.1563
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7663 (weeks )
 Biowin4 (Primary Survey Model) : 3.5525 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2931
 Biowin6 (MITI Non-Linear Model): 0.0782
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8404
 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): 32.7 Pa (0.245 mm Hg)
 Log Koa (Koawin est ): 4.297
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.18E-008 
 Octanol/air (Koa) model: 4.86E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.32E-006 
 Mackay model : 7.35E-006 
 Octanol/air (Koa) model: 3.89E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 5.5964 E-12 cm3/molecule-sec
 Half-Life = 1.911 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 22.935 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.33E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 955
 Log Koc: 2.980 

 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 = 1.679 (BCF = 47.79)
 log Kow used: 3.09 (expkow database)

 Volatilization from Water:
 Henry LC: 0.00152 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.912 hours
 Half-Life from Model Lake : 134.9 hours (5.622 days)

 Removal In Wastewater Treatment:
 Total removal: 41.53 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 5.11 percent
 Total to Air: 36.32 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 7.41 45.9 1000 
 Water 21.1 360 1000 
 Soil 71 720 1000 
 Sediment 0.418 3.24e+003 0 
 Persistence Time: 316 hr


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