ChemSpider 2D Image | 1-Bromo-2-methylnaphthalene | C11H9Br

1-Bromo-2-methylnaphthalene

  • Molecular FormulaC11H9Br
  • Average mass221.093 Da
  • Monoisotopic mass219.988754 Da
  • ChemSpider ID68267

More details:

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

1-Brom-2-methylnaphthalin [German] [ACD/IUPAC Name]
1-Bromo-2-méthylnaphtalène [French] [ACD/IUPAC Name]
1-Bromo-2-methylnaphthalene [ACD/IUPAC Name]
219-966-1 [EINECS]
2586-62-1 [RN]
2-Methyl-1-bromonaphthalene
Naphthalene, 1-bromo-2-methyl- [ACD/Index Name]
β-Methyl-α-bromonaphthalene
(4-Bromophenyl)hydrazine [ACD/IUPAC Name]
[2586-62-1] [RN]
More...

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

MFCD00003871 [DBID]
03787_FLUKA [DBID]
124109_ALDRICH [DBID]
CCRIS 4693 [DBID]
e2 [DBID]
NSC36286 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 300.9±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.9±3.0 kJ/mol
Flash Point: 137.4±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    :  5022
      Log Koc:  3.701 

 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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