ChemSpider 2D Image | 9-Bromoanthracene | C14H9Br

9-Bromoanthracene

  • Molecular FormulaC14H9Br
  • Average mass257.125 Da
  • Monoisotopic mass255.988754 Da
  • ChemSpider ID66680

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1564-64-3 [RN]
216-359-3 [EINECS]
9-Bromanthracen [German] [ACD/IUPAC Name]
9-Bromoanthracene [ACD/IUPAC Name]
9-Bromoanthracène [French] [ACD/IUPAC Name]
Anthracene, 9-bromo- [ACD/Index Name]
[1564-64-3]
'1564-64-3
2-Bromo-5-formylbenzonitrile [ACD/IUPAC Name]
9-Anthracenyl bromide
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4KA5657H57 [DBID]
MFCD00001243 [DBID]
16270_FLUKA [DBID]
AB-131/40897137 [DBID]
B56609_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC 803 [DBID]
NSC803 [DBID]
UNII:4KA5657H57 [DBID]
UNII-4KA5657H57 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-31835]
    • Safety:

      20/21/22 Novochemy [NC-31835]
      20/21/36/37/39 Novochemy [NC-31835]
      22-24/25 Alfa Aesar L06733
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L06733
      GHS07; GHS09 Novochemy [NC-31835]
      H332; H403 Novochemy [NC-31835]
      Irritant/Light Sensitive SynQuest 1600-9-04, 78521
      P332+P313; P305+P351+P338 Novochemy [NC-31835]
      Warning Novochemy [NC-31835]
      Xn Novochemy [NC-31835]
  • Gas Chromatography
    • Retention Index (Kovats):

      2102 (estimated with error: 62) NIST Spectra mainlib_80042, replib_113294, replib_150889, replib_232754
      2125 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min)=>20C/min=>150C=>10C/min=>280C(4min); CAS no: 1564643; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Tanabe, A.; Mitobe, H.; Kawata, K.; Sakai, M.; Yasuhara, A., New monitoring system for ninety pesticides and related compounds in river water by solid-phase extraction with determination by gas chromatography/mass spectrometry, J. AOAC Int., 83(1), 2000, 61-77.) NIST Spectra nist ri
      2140 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50 C(1min)->20C/min->200C->10C/min->280C (1.5min); CAS no: 1564643; Active phase: DB-5MS; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Tanabe, A.; Mitobe, H.; Kawata, K.; Sakai, M., Monitoring of herbicides in river water by gas chromatography-mass spectrometry and solid-phase extraction, J. Chromatogr. A, 754, 1996, 159-168.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2125 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (1 min) ^ 20 0C/min -> 150 0C ^ 10 0C/min -> 280 0C; CAS no: 1564643; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kawara, K.; Asada, T.; Oikawa, K.; Tanabe, A., Multiresidue determination of pesticides in sediments by ultrasonically assisted extraction and gas chromatography/mass spectrometry, J. AOAC International, 88(5), 2005, 1440-1451.) NIST Spectra nist ri
      2143 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (1 min) ^ 20 0C/min -> 200 0C ^ 10 0C/min -> 280 0C (2 min); CAS no: 1564643; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kawata, K.; Mukai, H.; Tanabe, H.; Yasuhara, A., Annual variation of insecticides in precipitation in rural Japan, Bull. Environ. Contam. Toxicol., 57, 1996, 853-858.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 389.7±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.4±3.0 kJ/mol
Flash Point: 190.3±13.7 °C
Index of Refraction: 1.733
Molar Refractivity: 69.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.45
ACD/LogD (pH 5.5): 5.42
ACD/BCF (pH 5.5): 7771.45
ACD/KOC (pH 5.5): 21203.73
ACD/LogD (pH 7.4): 5.42
ACD/BCF (pH 7.4): 7771.45
ACD/KOC (pH 7.4): 21203.73
Polar Surface Area: 0 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 173.9±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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-005  (Modified Grain method)
    Subcooled liquid VP: 8.07E-005 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):  0.0567
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2348 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-005  atm-m3/mole
   Group Method:   1.07E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.325E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -3.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.317
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5148
   Biowin2 (Non-Linear Model)     :   0.0894
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4949  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3232  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1879
   Biowin6 (MITI Non-Linear Model):   0.0900
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0228
 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):  0.0108 Pa (8.07E-005 mm Hg)
  Log Koa (Koawin est  ): 8.317
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000279 
       Octanol/air (Koa) model:  5.09E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00997 
       Mackay model           :  0.0218 
       Octanol/air (Koa) model:  0.00406 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.1802 E-12 cm3/molecule-sec
      Half-Life =     0.425 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.097 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0159 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.444E+004
      Log Koc:  4.537 

 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 = 3.331 (BCF = 2143)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      89.38  hours   (3.724 days)
    Half-Life from Model Lake :       1109  hours   (46.23 days)

 Removal In Wastewater Treatment:
    Total removal:              84.00  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.22  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.277           10.2         1000       
   Water     9.33            900          1000       
   Soil      54.9            1.8e+003     1000       
   Sediment  35.5            8.1e+003     0          
     Persistence Time: 1.59e+003 hr




                    

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