4-(Bromomethyl)benzophenone C14H11BrO structure

essay A

Get Full Essay

Get access to this section to get all the help you need with your essay and educational goals.

Get Access

C14H11BrO structure
Molecular Formula C14H11BrO
Average mass 275.141 Da
Density 1.4±0.1 g/cm3
Boiling Point 376.4±25.0 °C at 760 mmHg
Flash Point 79.7±10.5 °C
Molar Refractivity 68.7±0.3 cm3
Polarizability 27.2±0.5 10-24cm3
Surface Tension 47.0±3.0 dyne/cm
Molar Volume 197.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-23729]
    • Safety:

      20/21/22 Novochemy
      [NC-23729]
      20/21/36/37/39 Novochemy
      [NC-23729]
      GHS07; GHS09 Novochemy
      [NC-23729]
      H332; H403 Novochemy
      [NC-23729]
      P301+P310; P337+P313 Novochemy
      [NC-23729]
      R52/53 Novochemy
      [NC-23729]
      Warning Novochemy
      [NC-23729]
  • Gas Chromatography
    • Retention Index (Kovats):

      2012 (estimated with error: 89) NIST Spectra mainlib_242099, replib_327427

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

Density: 1.4±0.1 g/cm3
Boiling Point: 376.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.4±3.0 kJ/mol
Flash Point: 79.7±10.5 °C
Index of Refraction: 1.614
Molar Refractivity: 68.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 899.90
ACD/KOC (pH 5.5): 4531.19
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 899.90
ACD/KOC (pH 7.4): 4531.19
Polar Surface Area: 17 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 197.0±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) = 4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 354.14 (Adapted Stein & Brown method)
 Melting Pt (deg C): 111.90 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.47E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000105 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): 6.083
 log Kow used: 4.04 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 10.133 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.47E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.749E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.04 (KowWin est)
 Log Kaw used: -4.996 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.036
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7053
 Biowin2 (Non-Linear Model) : 0.0181
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6196 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4688 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1263
 Biowin6 (MITI Non-Linear Model): 0.0150
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1553
 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): 0.014 Pa (0.000105 mm Hg)
 Log Koa (Koawin est ): 9.036
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000214 
 Octanol/air (Koa) model: 0.000267 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00768 
 Mackay model : 0.0169 
 Octanol/air (Koa) model: 0.0209 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.8721 E-12 cm3/molecule-sec
 Half-Life = 2.762 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 33.148 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0123 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3372
 Log Koc: 3.528 

 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 = 1.569 (BCF = 37.08)
 log Kow used: 4.04 (estimated)

 Volatilization from Water:
 Henry LC: 2.47E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3934 hours (163.9 days)
 Half-Life from Model Lake : 4.305E+004 hours (1794 days)

 Removal In Wastewater Treatment:
 Total removal: 31.93 percent
 Total biodegradation: 0.34 percent
 Total sludge adsorption: 31.59 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 0.761 66.3 1000 
 Water 14.1 900 1000 
 Soil 81.4 1.8e+003 1000 
 Sediment 3.66 8.1e+003 0 
 Persistence Time: 1.38e+003 hr




 

Click to predict properties on the Chemicalize site

  • 1-Click Docking
  • 1-Click Scaffold Hop

Get instant access to
all materials

Become a Member
unlock