ChemSpider 2D Image | 3-Bromo-1-chloronaphthalene | C10H6BrCl

3-Bromo-1-chloronaphthalene

  • Molecular FormulaC10H6BrCl
  • Average mass241.512 Da
  • Monoisotopic mass239.934128 Da
  • ChemSpider ID11573164

More details:

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

325956-47-6 [RN]
3-Brom-1-chlornaphthalin [German] [ACD/IUPAC Name]
3-Bromo-1-chloronaphtalène [French] [ACD/IUPAC Name]
3-Bromo-1-chloronaphthalene [ACD/IUPAC Name]
Naphthalene, 3-bromo-1-chloro- [ACD/Index Name]
2-bromo-4-chloronaphthalene
3-BROMO-1-CHLORONAPHTHALENE|3-BROMO-1-CHLORONAPHTHALENE
Brc1cc2ccccc2c(c1)Cl
MFCD17012546

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 314.8±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.4±3.0 kJ/mol
    Flash Point: 155.4±10.5 °C
    Index of Refraction: 1.670
    Molar Refractivity: 56.7±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.77
    ACD/LogD (pH 5.5): 4.80
    ACD/BCF (pH 5.5): 2606.05
    ACD/KOC (pH 5.5): 9699.65
    ACD/LogD (pH 7.4): 4.80
    ACD/BCF (pH 7.4): 2606.05
    ACD/KOC (pH 7.4): 9699.65
    Polar Surface Area: 0 Å2
    Polarizability: 22.5±0.5 10-24cm3
    Surface Tension: 47.1±3.0 dyne/cm
    Molar Volume: 151.7±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000579  (Modified Grain method)
    Subcooled liquid VP: 0.00177 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):  2.535
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5306 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-004  atm-m3/mole
   Group Method:   1.31E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.258E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -2.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3398
   Biowin2 (Non-Linear Model)     :   0.0161
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3229  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1804  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2159
   Biowin6 (MITI Non-Linear Model):   0.0800
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1388
 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):  0.236 Pa (0.00177 mm Hg)
  Log Koa (Koawin est  ): 6.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.27E-005 
       Octanol/air (Koa) model:  1.94E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000459 
       Mackay model           :  0.00102 
       Octanol/air (Koa) model:  0.000155 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.1581 E-12 cm3/molecule-sec
      Half-Life =     2.572 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.868 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000737 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4920
      Log Koc:  3.692 

 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 = 3.542 (BCF = 3481)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  0.000131 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      8.532  hours
    Half-Life from Model Lake :      223.4  hours   (9.308 days)

 Removal In Wastewater Treatment:
    Total removal:              67.04  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    64.54  percent
    Total to Air:                1.92  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.76            61.7         1000       
   Water     10.8            900          1000       
   Soil      74.8            1.8e+003     1000       
   Sediment  12.7            8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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