4-Bromoacetanilide C8H8BrNO structure – Flashcards

Flashcard maker : Christine Brunetti

Molecular Formula C8H8BrNO
Average mass 214.059 Da
Density 1.5±0.1 g/cm3
Boiling Point 353.4±25.0 °C at 760 mmHg
Flash Point 167.6±23.2 °C
Molar Refractivity 48.2±0.3 cm3
Polarizability 19.1±0.5 10-24cm3
Surface Tension 46.1±3.0 dyne/cm
Molar Volume 138.7±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      165-171 °C SynQuest
      168 °C TCI B0534
      166-171 °C Alfa Aesar
      164-167 °C Merck Millipore 3739, 821967
      166 °C Jean-Claude Bradley Open Melting Point Dataset 14540
      168 °C Jean-Claude Bradley Open Melting Point Dataset 20609
      169 °C Jean-Claude Bradley Open Melting Point Dataset 4788
      166-171 °C Alfa Aesar L02924
      165-171 °C SynQuest 62243, 4648-9-X2
      165-169 °C LabNetwork LN00182753
      165-169 °C Indofine
      [CS-114]
    • Experimental LogP:

      2.29 Vitas-M STL089501
    • Experimental Solubility:

      -3.08 Egon Willighagen http://dx.doi.org/10.1021/ci050282s
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      168 °C TCI
      168 °C TCI B0534
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar L02924
      36/37/38 Alfa Aesar L02924
      GHS07 Biosynth W-108835
      H315; H319; H335 Biosynth W-108835
      H315-H319-H335 Alfa Aesar L02924
      HARMFUL Alfa Aesar L02924
      IRRITANT Matrix Scientific 083767
      Irritant/Light Sensitive SynQuest 4648-9-X2, 62243
      P261; P305+P351+P338 Biosynth W-108835
      P280g-P305+P351+P338 Alfa Aesar L02924
      R36/37/38 SynQuest 4648-9-X2, 62243
      S22,S24/25,S26,S36/37/39,S45 SynQuest 4648-9-X2, 62243
      Warning Alfa Aesar L02924
      Warning Biosynth W-108835
      WARNING: Irritates lungs, eyes, skin Alfa Aesar L02924
  • Gas Chromatography
    • Retention Index (Kovats):

      1613 (estimated with error: 89) NIST Spectra mainlib_115452, replib_372305, replib_228644, replib_266124

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

Density: 1.5±0.1 g/cm3
Boiling Point: 353.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.8±3.0 kJ/mol
Flash Point: 167.6±23.2 °C
Index of Refraction: 1.612
Molar Refractivity: 48.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.29
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 28.93
ACD/KOC (pH 5.5): 386.96
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 28.93
ACD/KOC (pH 7.4): 386.96
Polar Surface Area: 29 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 138.7±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) = 1.99
 Log Kow (Exper. database match) = 2.29
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 336.35 (Adapted Stein & Brown method)
 Melting Pt (deg C): 116.86 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 9.29E-006 (Modified Grain method)
 MP (exp database): 168 deg C
 Subcooled liquid VP: 0.000277 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): 409.7
 log Kow used: 2.29 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2001 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.46E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.387E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.29 (exp database)
 Log Kaw used: -6.998 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.288
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7454
 Biowin2 (Non-Linear Model) : 0.7276
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5359 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5908 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4020
 Biowin6 (MITI Non-Linear Model): 0.3173
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1931
 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): 0.0369 Pa (0.000277 mm Hg)
 Log Koa (Koawin est ): 9.288
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.12E-005 
 Octanol/air (Koa) model: 0.000476 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00293 
 Mackay model : 0.00646 
 Octanol/air (Koa) model: 0.0367 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.6608 E-12 cm3/molecule-sec
 Half-Life = 2.922 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 35.061 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00469 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 61.72
 Log Koc: 1.790 

 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 = 1.063 (BCF = 11.57)
 log Kow used: 2.29 (expkow database)

 Volatilization from Water:
 Henry LC: 2.46E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.482E+005 hours (1.451E+004 days)
 Half-Life from Model Lake : 3.799E+006 hours (1.583E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 2.62 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.52 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 0.0215 70.1 1000 
 Water 18.5 900 1000 
 Soil 81.3 1.8e+003 1000 
 Sediment 0.106 8.1e+003 0 
 Persistence Time: 1.55e+003 hr




 

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