ChemSpider 2D Image | 3-Bromobenzylmercaptan | C7H7BrS

3-Bromobenzylmercaptan

  • Molecular FormulaC7H7BrS
  • Average mass203.100 Da
  • Monoisotopic mass201.945175 Da
  • ChemSpider ID2042147

More details:

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

(3-Bromophenyl)methanethiol [ACD/IUPAC Name]
(3-Bromophényl)méthanethiol [French] [ACD/IUPAC Name]
(3-Bromphenyl)methanthiol [German] [ACD/IUPAC Name]
3-bromobenzyl hydrosulfide
3-Bromobenzylmercaptan
886497-84-3 [RN]
Benzenemethanethiol, 3-bromo- [ACD/Index Name]
MFCD06798010 [MDL number]
(3-bromophenyl)methane-1-thiol
(3-BROMOPHENYL)METHANETHIOL|(3-BROMOPHENYL)METHANETHIOL
More...

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

CCRIS 4693 [DBID]
ZINC04244656 [DBID]
  • Miscellaneous

    • Safety:

      20/21/22-36/37/38 Alfa Aesar H26358
      6.1 Alfa Aesar H26358
      9-26-36/37 Alfa Aesar H26358
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar H26358
      H302-H312-H332-H315-H319-H335 Alfa Aesar H26358
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H26358
      Warning Alfa Aesar H26358

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

Density: 1.5±0.1 g/cm3
Boiling Point: 264.7±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.2±3.0 kJ/mol
Flash Point: 113.9±20.4 °C
Index of Refraction: 1.604
Molar Refractivity: 46.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 250.64
ACD/KOC (pH 5.5): 1814.82
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 248.65
ACD/KOC (pH 7.4): 1800.45
Polar Surface Area: 39 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 136.0±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0238  (Modified Grain method)
    Subcooled liquid VP: 0.0271 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):  55.43
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.975 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.41E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.147E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -2.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.834
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5405
   Biowin2 (Non-Linear Model)     :   0.1746
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6144  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4012  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2519
   Biowin6 (MITI Non-Linear Model):   0.1855
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4470
 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):  3.61 Pa (0.0271 mm Hg)
  Log Koa (Koawin est  ): 5.834
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.3E-007 
       Octanol/air (Koa) model:  1.67E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3E-005 
       Mackay model           :  6.64E-005 
       Octanol/air (Koa) model:  1.34E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.8352 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.996 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.82E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  838.6
      Log Koc:  2.924 

 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 = 1.898 (BCF = 79.06)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  8.41E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.38  hours
    Half-Life from Model Lake :      243.6  hours   (10.15 days)

 Removal In Wastewater Treatment:
    Total removal:              13.98  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.02  percent
    Total to Air:                3.81  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.361           5.99         1000       
   Water     14.8            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  0.789           8.1e+003     0          
     Persistence Time: 962 hr

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