ChemSpider 2D Image | 1-Bromonaphthalene | C10H7Br

1-Bromonaphthalene

  • Molecular FormulaC10H7Br
  • Average mass207.067 Da
  • Monoisotopic mass205.973099 Da
  • ChemSpider ID6735

More details:



Featured data source



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

1-Bromnaphthalin [German] [ACD/IUPAC Name]
1-Bromonaphtalène [French] [ACD/IUPAC Name]
1-Bromonaphthalene [ACD/IUPAC Name]
1-Naphthyl bromide
201-965-2 [EINECS]
90-11-9 [RN]
L66J BE [WLN]
Naphthalene, 1-bromo- [ACD/Index Name]
α-bromonaphthalene
More...

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

976Y53P08P [DBID]
17640_FLUKA [DBID]
17650_FLUKA [DBID]
AI3-02271 [DBID]
B73104_ALDRICH [DBID]
BRN 1906414 [DBID]
MFCD00003868 [DBID] [ACD/IUPAC Name] [MDL number]
NSC 6551 [DBID]
NSC6551 [DBID]
UNII:976Y53P08P [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22-36 Alfa Aesar A14122
      23-26-36-60 Alfa Aesar A14122
      26-36 Alfa Aesar A14122
      H302-H319 Alfa Aesar A14122
      Harmful/Irritant/Light Sensitive SynQuest 1600-9-X2, 62030
      P280-P264-P305+P351+P338-P301+P312-P337+P313-P501a Alfa Aesar A14122
      R20/21/22,R36/37/38 SynQuest 1600-9-X2, 62030
      S13,S23,S24/25,S26,S33,S36/37/39,S45 SynQuest 1600-9-X2, 62030
      Warning Alfa Aesar A14122
      WARNING: Irritates skin and eyes Alfa Aesar A14122
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A14122
  • Gas Chromatography
    • Retention Index (Kovats):

      1551 (estimated with error: 62) NIST Spectra mainlib_161813, replib_107643, replib_228431
      1434 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 90119; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1472.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 50 C; End T: 250 C; Start time: 1 min; CAS no: 90119; Active phase: HP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Katritzky, A.R.; Ignatchenko, E.S.; Barcock, R.A.; Lobanov, V.S.; Karelson, M., Prediction of gas chromatographic retention times and response factors using a general quantitative structure -- property relationship treatment, Anal. Chem., 66, 1994, 1799-1807.) NIST Spectra nist ri
      1434 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 90119; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) 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: 282.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.1±3.0 kJ/mol
Flash Point: 127.8±13.1 °C
Index of Refraction: 1.663
Molar Refractivity: 51.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 4.32
ACD/BCF (pH 5.5): 1127.34
ACD/KOC (pH 5.5): 5324.29
ACD/LogD (pH 7.4): 4.32
ACD/BCF (pH 7.4): 1127.34
ACD/KOC (pH 7.4): 5324.29
Polar Surface Area: 0 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 139.7±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00532  (Modified Grain method)
    MP  (exp database):  -1.8 deg C
    BP  (exp database):  281 deg C
    VP  (exp database):  9.73E-03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  13.75
       log Kow used: 4.06 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  9.32 mg/L (21 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.673 mg/L
    Wat Sol (Exper. database match) =  9.32
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-004  atm-m3/mole
   Group Method:   1.54E-004  atm-m3/mole
   Exper Database: 2.85E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.054E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -1.934  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.994
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5386
   Biowin2 (Non-Linear Model)     :   0.1666
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6056  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3955  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3204
   Biowin6 (MITI Non-Linear Model):   0.2480
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1681
 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):  1.3 Pa (0.00973 mm Hg)
  Log Koa (Koawin est  ): 5.994
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31E-006 
       Octanol/air (Koa) model:  2.42E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.35E-005 
       Mackay model           :  0.000185 
       Octanol/air (Koa) model:  1.94E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.5973 E-12 cm3/molecule-sec
      Half-Life =     0.787 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.439 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3038
      Log Koc:  3.483 

 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 = 2.425 (BCF = 266.3)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  0.000285 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      4.425  hours
    Half-Life from Model Lake :      168.9  hours   (7.039 days)

 Removal In Wastewater Treatment:
    Total removal:              39.35  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    31.14  percent
    Total to Air:                7.90  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.05            18.9         1000       
   Water     10.9            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  2.97            8.1e+003     0          
     Persistence Time: 986 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form