ChemSpider 2D Image | 2-Bromonaphthalene | C10H7Br

2-Bromonaphthalene

  • Molecular FormulaC10H7Br
  • Average mass207.067 Da
  • Monoisotopic mass205.973099 Da
  • ChemSpider ID10894

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

209-452-5 [EINECS]
2-Bromnaphthalen [German]
2-Bromnaphthalin [German] [ACD/IUPAC Name]
2-Bromonaphtalène [French] [ACD/IUPAC Name]
2-Bromonaphthalene [ACD/IUPAC Name]
2-Naphthyl bromide
580-13-2 [RN]
Naphthalene, 2-bromo- [ACD/Index Name]
β-Bromonaphthalene
β-Bromonaphthalene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00004051 [DBID]
SYU33I753N [DBID]
17660_FLUKA [DBID]
183644_ALDRICH [DBID]
AI3-19928 [DBID]
CCRIS 4693 [DBID]
NSC 4011 [DBID]
NSC4011 [DBID]
UNII:SYU33I753N [DBID]
UNII-SYU33I753N [DBID]

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):  0.0025  (Modified Grain method)
    MP  (exp database):  59 deg C
    BP  (exp database):  281.5 deg C
    Subcooled liquid VP: 0.00518 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):  13.75
       log Kow used: 4.06 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  8.24 mg/L (25 deg C)
        Exper. Ref:  KUHNE,R ET AL. (1995)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.673 mg/L
    Wat Sol (Exper. database match) =  8.24
       Exper. Ref:  KUHNE,R ET AL. (1995)

 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
 Henrys LC [VP/WSol estimate using EPI values]:  4.954E-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:  -2.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.126
      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):  0.691 Pa (0.00518 mm Hg)
  Log Koa (Koawin est  ): 6.126
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.34E-006 
       Octanol/air (Koa) model:  3.28E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000157 
       Mackay model           :  0.000347 
       Octanol/air (Koa) model:  2.62E-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): 0.000252 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2976
      Log Koc:  3.474 

 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:  0.000154 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      6.939  hours
    Half-Life from Model Lake :      196.4  hours   (8.182 days)

 Removal In Wastewater Treatment:
    Total removal:              36.76  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.69  percent
    Total to Air:                4.74  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.956           18.9         1000       
   Water     12.1            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  3.28            8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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