ChemSpider 2D Image | 3-Bromothianaphthene | C8H5BrS

3-Bromothianaphthene

  • Molecular FormulaC8H5BrS
  • Average mass213.094 Da
  • Monoisotopic mass211.929520 Da
  • ChemSpider ID109863

More details:

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

3-Brom-1-benzothiophen [German] [ACD/IUPAC Name]
3-Bromo-1-benzothiophene [ACD/IUPAC Name]
3-Bromo-1-benzothiophène [French] [ACD/IUPAC Name]
3-bromobenzo[b]thiophene
3-Bromobenzothiophene
3-Bromothianaphthene
7342-82-7 [RN]
Benzo(b)thiophene, 3-bromo-
Benzo[b]thiophene, 3-bromo- [ACD/Index Name]
Benzo[b]thiophene, 3-bromo-,
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

494976_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC00158713 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 284.7±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.3±3.0 kJ/mol
Flash Point: 126.0±19.8 °C
Index of Refraction: 1.704
Molar Refractivity: 50.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.15
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 873.31
ACD/KOC (pH 5.5): 4434.96
ACD/LogD (pH 7.4): 4.17
ACD/BCF (pH 7.4): 873.31
ACD/KOC (pH 7.4): 4434.96
Polar Surface Area: 28 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 129.2±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00146  (Modified Grain method)
    Subcooled liquid VP: 0.00431 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):  18.21
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.427 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.248E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -2.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5358
   Biowin2 (Non-Linear Model)     :   0.1551
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5923  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3868  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2861
   Biowin6 (MITI Non-Linear Model):   0.1790
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3589
 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):  0.575 Pa (0.00431 mm Hg)
  Log Koa (Koawin est  ): 6.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.22E-006 
       Octanol/air (Koa) model:  4E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000189 
       Mackay model           :  0.000417 
       Octanol/air (Koa) model:  3.2E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.8852 E-12 cm3/molecule-sec
      Half-Life =     0.566 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.796 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000303 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1647
      Log Koc:  3.217 

 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 = 2.287 (BCF = 193.6)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  0.000114 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.987  hours
    Half-Life from Model Lake :      220.4  hours   (9.185 days)

 Removal In Wastewater Treatment:
    Total removal:              28.47  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    24.08  percent
    Total to Air:                4.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.718           13.6         1000       
   Water     13.1            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  2.32            8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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