ChemSpider 2D Image | 2-Bromo-7-methylnaphthalene | C11H9Br

2-Bromo-7-methylnaphthalene

  • Molecular FormulaC11H9Br
  • Average mass221.093 Da
  • Monoisotopic mass219.988754 Da
  • ChemSpider ID18980555

More details:






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

187746-76-5 [RN]
2-Brom-7-methylnaphthalin [German] [ACD/IUPAC Name]
2-Bromo-7-méthylnaphtalène [French] [ACD/IUPAC Name]
2-Bromo-7-methylnaphthalene [ACD/IUPAC Name]
Naphthalene, 2-bromo-7-methyl- [ACD/Index Name]
[187746-76-5] [RN]
2-Bromo-7-Methyl-Naphthalene
2-BROMO-7-METHYLNAPHTHALENE|2-BROMO-7-METHYLNAPHTHALENE
7-bromo-2-methylnaphthalene
CC1=CC2=C(C=C1)C=CC(Br)=C2
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 301.2±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.0±3.0 kJ/mol
    Flash Point: 137.6±13.7 °C
    Index of Refraction: 1.646
    Molar Refractivity: 56.6±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.68
    ACD/LogD (pH 5.5): 4.60
    ACD/BCF (pH 5.5): 1830.78
    ACD/KOC (pH 5.5): 7533.43
    ACD/LogD (pH 7.4): 4.60
    ACD/BCF (pH 7.4): 1830.78
    ACD/KOC (pH 7.4): 7533.43
    Polar Surface Area: 0 Å2
    Polarizability: 22.4±0.5 10-24cm3
    Surface Tension: 42.9±3.0 dyne/cm
    Molar Volume: 156.0±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) =  4.61
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  292.78  (Adapted Stein & Brown method)
        Melting Pt (deg C):  70.91  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00106  (Modified Grain method)
        Subcooled liquid VP: 0.00286 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):  3.956
           log Kow used: 4.61 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  3.3993 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.31E-004  atm-m3/mole
       Group Method:   1.65E-004  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  7.795E-005 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.61  (KowWin est)
      Log Kaw used:  -2.025  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.635
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5866
       Biowin2 (Non-Linear Model)     :   0.2259
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4997  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3067  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3119
       Biowin6 (MITI Non-Linear Model):   0.2097
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1083
     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):  0.381 Pa (0.00286 mm Hg)
      Log Koa (Koawin est  ): 6.635
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  7.87E-006 
           Octanol/air (Koa) model:  1.06E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000284 
           Mackay model           :  0.000629 
           Octanol/air (Koa) model:  8.47E-005 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  16.5492 E-12 cm3/molecule-sec
          Half-Life =     0.646 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     7.756 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000457 (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 = 2.847 (BCF = 702.8)
           log Kow used: 4.61 (estimated)
    
     Volatilization from Water:
        Henry LC:  0.000165 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:      6.794  hours
        Half-Life from Model Lake :      198.8  hours   (8.283 days)
    
     Removal In Wastewater Treatment:
        Total removal:              63.28  percent
        Total biodegradation:        0.54  percent
        Total sludge adsorption:    60.03  percent
        Total to Air:                2.71  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.744           15.5         1000       
       Water     10.7            900          1000       
       Soil      78.2            1.8e+003     1000       
       Sediment  10.3            8.1e+003     0          
         Persistence Time: 1.1e+003 hr
    
    
    
    
                        

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