ChemSpider 2D Image | 1-(Brommethyl)naphthalen | C11H9Br

1-(Brommethyl)naphthalen

  • Molecular FormulaC11H9Br
  • Average mass221.093 Da
  • Monoisotopic mass219.988754 Da
  • ChemSpider ID121494

More details:

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

1-(Brommethyl)naphthalen
1-(Brommethyl)naphthalin [German] [ACD/IUPAC Name]
1-(Bromométhyl)naphtalène [French] [ACD/IUPAC Name]
1-(Bromomethyl)naphthalene [ACD/IUPAC Name]
1-Bromomethyl naphthalene
3163-27-7 [RN]
MFCD00010804 [MDL number]
Naphthalene, 1-(bromomethyl)- [ACD/Index Name]
[3163-27-7] [RN]
1-(Bromomethy)naphthalene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
NSC141480 [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: 326.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.6±3.0 kJ/mol
Flash Point: 151.8±12.3 °C
Index of Refraction: 1.664
Molar Refractivity: 56.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 994.78
ACD/KOC (pH 5.5): 4868.27
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 994.78
ACD/KOC (pH 7.4): 4868.27
Polar Surface Area: 0 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 153.0±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000718  (Modified Grain method)
    Subcooled liquid VP: 0.00179 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):  11.59
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2889 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.69E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.802E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -2.563  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.623
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5961
   Biowin2 (Non-Linear Model)     :   0.0102
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7395  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5641  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1530
   Biowin6 (MITI Non-Linear Model):   0.0242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5198
 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):  0.239 Pa (0.00179 mm Hg)
  Log Koa (Koawin est  ): 6.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E-005 
       Octanol/air (Koa) model:  1.03E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000454 
       Mackay model           :  0.001 
       Octanol/air (Koa) model:  8.24E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.5384 E-12 cm3/molecule-sec
      Half-Life =     0.475 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.695 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000729 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5870
      Log Koc:  3.769 

 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 = 2.426 (BCF = 266.7)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  6.69E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      14.53  hours
    Half-Life from Model Lake :      283.2  hours   (11.8 days)

 Removal In Wastewater Treatment:
    Total removal:              34.73  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.13  percent
    Total to Air:                2.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.554           11.4         1000       
   Water     13.9            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  3.76            8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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