ChemSpider 2D Image | 4-Bromothiophenol | C6H5BrS

4-Bromothiophenol

  • Molecular FormulaC6H5BrS
  • Average mass189.073 Da
  • Monoisotopic mass187.929520 Da
  • ChemSpider ID59439

More details:

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

106-53-6 [RN]
203-407-3 [EINECS]
4-Brombenzolthiol [German] [ACD/IUPAC Name]
4-bromobenzene-1-thiol
4-Bromobenzenethiol [ACD/IUPAC Name]
4-Bromobenzènethiol [French] [ACD/IUPAC Name]
4-Bromothiophenol
Benzenethiol, 4-bromo- [ACD/Index Name]
Benzenethiol, p-bromo-
p-Bromothiophenol
More...

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

MFCD00004845 [DBID]
P3WUO03X17 [DBID]
B81956_ALDRICH [DBID]
NSC 32018 [DBID]
NSC229563 [DBID]
NSC32018 [DBID]
UNII:P3WUO03X17 [DBID]
UNII-P3WUO03X17 [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: 231.3±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.9±3.0 kJ/mol
Flash Point: 93.7±19.8 °C
Index of Refraction: 1.631
Molar Refractivity: 42.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 83.62
ACD/KOC (pH 5.5): 774.62
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 4.93
ACD/KOC (pH 7.4): 45.72
Polar Surface Area: 39 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 118.2±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) =  3.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0253  (Modified Grain method)
    MP  (exp database):  73 deg C
    BP  (exp database):  230.5 deg C
    Subcooled liquid VP: 0.0719 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):  43.93
       log Kow used: 3.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.503 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-004  atm-m3/mole
   Group Method:   1.41E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.433E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.58  (KowWin est)
  Log Kaw used:  -2.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5472
   Biowin2 (Non-Linear Model)     :   0.2052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6453  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4214  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3493
   Biowin6 (MITI Non-Linear Model):   0.2789
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  9.59 Pa (0.0719 mm Hg)
  Log Koa (Koawin est  ): 5.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.13E-007 
       Octanol/air (Koa) model:  1.1E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.13E-005 
       Mackay model           :  2.5E-005 
       Octanol/air (Koa) model:  8.77E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.2441 E-12 cm3/molecule-sec
      Half-Life =     3.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    39.564 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.82E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  434
      Log Koc:  2.638 

 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 = 2.053 (BCF = 113)
       log Kow used: 3.58 (estimated)

 Volatilization from Water:
    Henry LC:  0.000141 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      7.113  hours
    Half-Life from Model Lake :      192.9  hours   (8.037 days)

 Removal In Wastewater Treatment:
    Total removal:              20.18  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.34  percent
    Total to Air:                5.65  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.47            79.1         1000       
   Water     13.1            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  1.15            8.1e+003     0          
     Persistence Time: 983 hr

Click to predict properties on the Chemicalize site


Advertisement