6-Bromo-2-naphthol C10H7BrO structure

Flashcard maker : Lucas Davies

Molecular Formula C10H7BrO
Average mass 223.066 Da
Density 1.6±0.1 g/cm3
Boiling Point 353.8±15.0 °C at 760 mmHg
Flash Point 167.8±20.4 °C
Molar Refractivity 53.7±0.3 cm3
Polarizability 21.3±0.5 10-24cm3
Surface Tension 55.2±3.0 dyne/cm
Molar Volume 138.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      122-124 °C SynQuest
      129 °C TCI B0621
      122-124 °C (Literature) Indofine
      126-129 °C Alfa Aesar
      128 °C Jean-Claude Bradley Open Melting Point Dataset 6081
      126-129 °C Matrix Scientific
      126-129 °C Alfa Aesar A18535
      126-129 °C Matrix Scientific 075333
      122-124 °C SynQuest 57388, 2601-9-01
      122 °C Biosynth W-201358
      122-124 °C (Literature) Indofine
    • Experimental Boiling Point:

      353.82 °C Biosynth W-201358
    • Experimental Flash Point:

      167.79 °C Biosynth W-201358
    • Experimental Gravity:

      167.79 g/mL Biosynth W-201358
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      129 °C TCI
      129 °C TCI B0621
  • Miscellaneous
    • Appearance:

      Off white powder Novochemy
      Off-White Powder Novochemy
    • Safety:

      20/21/36/37/39 Novochemy
      26-37-60 Alfa Aesar A18535
      36/37/38 Alfa Aesar A18535
      36/37/38 Novochemy
      GHS07 Biosynth W-201358
      GHS07; GHS09 Novochemy
      H315; H319; H335 Biosynth W-201358
      H315-H319-H335 Alfa Aesar A18535
      H332; H403 Novochemy
      IRRITANT Matrix Scientific 075333
      Irritant SynQuest 2601-9-01, 57388
      Irritant/Light Sensitive SynQuest 2601-9-01
      P261; P305+P351+P338 Biosynth W-201358
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A18535
      P301+P310; P337+P313 Novochemy
      R36/37/38 SynQuest 2601-9-01, 57388
      R52/53 Novochemy
      S22,S24/25,S26,S36/37/39,S45 SynQuest 2601-9-01, 57388
      Warning Alfa Aesar A18535
      Warning Biosynth W-201358
      Warning Novochemy
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A18535
  • Gas Chromatography
    • Retention Index (Kovats):

      1772 (estimated with error: 89) NIST Spectra mainlib_232206, replib_80581

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

Density: 1.6±0.1 g/cm3
Boiling Point: 353.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.2±3.0 kJ/mol
Flash Point: 167.8±20.4 °C
Index of Refraction: 1.705
Molar Refractivity: 53.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 286.93
ACD/KOC (pH 5.5): 1999.21
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 283.04
ACD/KOC (pH 7.4): 1972.12
Polar Surface Area: 20 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 55.2±3.0 dyne/cm
Molar Volume: 138.2±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) = 3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 321.25 (Adapted Stein & Brown method)
 Melting Pt (deg C): 98.55 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.68E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000191 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): 110.7
 log Kow used: 3.58 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 326.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.18E-008 atm-m3/mole
 Group Method: 1.90E-008 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 9.757E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.58 (KowWin est)
 Log Kaw used: -6.050 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.630
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6468
 Biowin2 (Non-Linear Model) : 0.2833
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6266 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4121 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3288
 Biowin6 (MITI Non-Linear Model): 0.2310
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3442
 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): 0.0255 Pa (0.000191 mm Hg)
 Log Koa (Koawin est ): 9.630
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000118 
 Octanol/air (Koa) model: 0.00105 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00424 
 Mackay model : 0.00934 
 Octanol/air (Koa) model: 0.0773 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 31.6127 E-12 cm3/molecule-sec
 Half-Life = 0.338 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.060 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.00679 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4820
 Log Koc: 3.683 

 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 = 2.056 (BCF = 113.7)
 log Kow used: 3.58 (estimated)

 Volatilization from Water:
 Henry LC: 1.9E-008 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 4.603E+004 hours (1918 days)
 Half-Life from Model Lake : 5.022E+005 hours (2.093E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 14.98 percent
 Total biodegradation: 0.20 percent
 Total sludge adsorption: 14.78 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 0.0969 8.12 1000 
 Water 13.4 900 1000 
 Soil 85.3 1.8e+003 1000 
 Sediment 1.17 8.1e+003 0 
 Persistence Time: 1.52e+003 hr


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