ChemSpider 2D Image | 2-Bromo-4-chlorobenzenethiol | C6H4BrClS

2-Bromo-4-chlorobenzenethiol

  • Molecular FormulaC6H4BrClS
  • Average mass223.518 Da
  • Monoisotopic mass221.890549 Da
  • ChemSpider ID10558360

More details:






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

2-Brom-4-chlorbenzolthiol [German] [ACD/IUPAC Name]
2-Bromo-4-chlorobenzenethiol [ACD/IUPAC Name]
2-Bromo-4-chlorobenzènethiol [French] [ACD/IUPAC Name]
Benzenethiol, 2-bromo-4-chloro- [ACD/Index Name]
2-Bromo-4-chlorobenzene-1-thiol
54404-01-2 [RN]
MFCD18089363

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 267.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.5±3.0 kJ/mol
Flash Point: 115.4±23.2 °C
Index of Refraction: 1.642
Molar Refractivity: 47.0±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): 3.44
ACD/BCF (pH 5.5): 198.46
ACD/KOC (pH 5.5): 1215.52
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 4.72
ACD/KOC (pH 7.4): 28.92
Polar Surface Area: 39 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 130.2±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  257.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.011  (Modified Grain method)
    Subcooled liquid VP: 0.0184 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):  8.208
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.742 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-004  atm-m3/mole
   Group Method:   1.20E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.941E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -2.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.421
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3484
   Biowin2 (Non-Linear Model)     :   0.0207
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3626  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2064  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2448
   Biowin6 (MITI Non-Linear Model):   0.0925
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1475
 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):  2.45 Pa (0.0184 mm Hg)
  Log Koa (Koawin est  ): 6.421
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E-006 
       Octanol/air (Koa) model:  6.47E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.42E-005 
       Mackay model           :  9.78E-005 
       Octanol/air (Koa) model:  5.18E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9472 E-12 cm3/molecule-sec
      Half-Life =    11.292 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.1E-005 (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 = 2.549 (BCF = 354.3)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  0.00012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       8.82  hours
    Half-Life from Model Lake :      221.6  hours   (9.232 days)

 Removal In Wastewater Treatment:
    Total removal:              43.53  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.81  percent
    Total to Air:                3.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.19            271          1000       
   Water     12.3            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  4.83            8.1e+003     0          
     Persistence Time: 1.08e+003 hr




                    

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