Deprecated ChemSpider Record

You have reached the page for a ChemSpider record that has been deprecated.

This page is not active and is only accessible by directly using this URL. If you have been directed here from another website or database please notify the administrator of that resource. See below for more details.


ChemSpider 2D Image | S-Methyl bromoethanethioate | C3H5BrOS

S-Methyl bromoethanethioate

  • Molecular FormulaC3H5BrOS
  • Average mass169.040 Da
  • Monoisotopic mass167.924438 Da
  • ChemSpider ID14542158

More details:






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

Density: 1.7±0.0 g/cm3
Boiling Point: 174.1±0.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.0 mmHg at 25°C
Enthalpy of Vaporization: 41.0±0.0 kJ/mol
Flash Point: 59.1±0.0 °C
Index of Refraction: 1.531
Molar Refractivity: 31.7±0.0 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.42
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 7.10
ACD/KOC (pH 5.5): 141.54
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 7.10
ACD/KOC (pH 7.4): 141.54
Polar Surface Area: 42 Å2
Polarizability: 12.6±0.0 10-24cm3
Surface Tension: 41.3±0.0 dyne/cm
Molar Volume: 102.3±0.0 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) =  0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  186.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -5.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.691  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.037e+004
       log Kow used: 0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43559 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.19E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.545E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.57  (KowWin est)
  Log Kaw used:  -3.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6209
   Biowin2 (Non-Linear Model)     :   0.0211
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8546  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6392  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3558
   Biowin6 (MITI Non-Linear Model):   0.0786
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1416
 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):  83.7 Pa (0.628 mm Hg)
  Log Koa (Koawin est  ): 4.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.58E-008 
       Octanol/air (Koa) model:  3.1E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.29E-006 
       Mackay model           :  2.87E-006 
       Octanol/air (Koa) model:  2.48E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7537 E-12 cm3/molecule-sec
      Half-Life =     6.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    73.188 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.08E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.254
      Log Koc:  0.917 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.57 (estimated)

 Volatilization from Water:
    Henry LC:  7.19E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      107.2  hours   (4.467 days)
    Half-Life from Model Lake :       1278  hours   (53.27 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.85            146          1000       
   Water     44.1            360          1000       
   Soil      48.9            720          1000       
   Sediment  0.0836          3.24e+003    0          
     Persistence Time: 361 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form