ChemSpider 2D Image | 2,5-Dibromobenzenethiol | C6H4Br2S

2,5-Dibromobenzenethiol

  • Molecular FormulaC6H4Br2S
  • Average mass267.969 Da
  • Monoisotopic mass265.840027 Da
  • ChemSpider ID11372663

More details:

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

2,5-Dibrombenzolthiol [German] [ACD/IUPAC Name]
2,5-Dibromobenzenethiol [ACD/IUPAC Name]
2,5-Dibromobenzènethiol [French] [ACD/IUPAC Name]
Benzenethiol, 2,5-dibromo- [ACD/Index Name]
"2,5-DIBROMOBENZENE-1-THIOL"
"2,5-DIBROMOBENZENETHIOL"
2,5-dibromobenzene-1-thiol
2,5-Dibromo-benzenethiol
38441-47-3 [RN]
MFCD00068901

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

Density: 2.0±0.1 g/cm3
Boiling Point: 287.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.5±3.0 kJ/mol
Flash Point: 127.5±24.6 °C
Index of Refraction: 1.663
Molar Refractivity: 49.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 149.32
ACD/KOC (pH 5.5): 885.86
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 3.00
ACD/KOC (pH 7.4): 17.82
Polar Surface Area: 39 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 134.4±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  274.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00342  (Modified Grain method)
    Subcooled liquid VP: 0.0075 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):  2.882
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.757 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.29E-005  atm-m3/mole
   Group Method:   5.87E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.184E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -2.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3993
   Biowin2 (Non-Linear Model)     :   0.0155
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3350  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1541  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2732
   Biowin6 (MITI Non-Linear Model):   0.1364
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5498
 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):  1 Pa (0.0075 mm Hg)
  Log Koa (Koawin est  ): 6.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3E-006 
       Octanol/air (Koa) model:  2.14E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000108 
       Mackay model           :  0.00024 
       Octanol/air (Koa) model:  0.000171 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0422 E-12 cm3/molecule-sec
      Half-Life =     5.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    62.850 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000174 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  717.6
      Log Koc:  2.856 

 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 = 2.738 (BCF = 547.6)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:         18  hours
    Half-Life from Model Lake :      333.6  hours   (13.9 days)

 Removal In Wastewater Treatment:
    Total removal:              55.30  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    53.49  percent
    Total to Air:                1.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.21            126          1000       
   Water     13              900          1000       
   Soil      75.7            1.8e+003     1000       
   Sediment  9.1             8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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