ChemSpider 2D Image | 3-Bromothiophene | C4H3BrS


  • Molecular FormulaC4H3BrS
  • Average mass163.036 Da
  • Monoisotopic mass161.913879 Da
  • ChemSpider ID12811

More details:

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

212-821-3 [EINECS]
3-Bromo thiophene
3-Bromothiophene [ACD/IUPAC Name] [Wiki]
3-Bromothiophène [French] [ACD/IUPAC Name]
3-Bromthiophen [German] [ACD/IUPAC Name]
3-thienyl bromide
872-31-1 [RN]
Thiophene, 3-bromo- [ACD/Index Name]

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

MFCD00005464 [DBID]
18441_FLUKA [DBID]
NSC 96612 [DBID]
NSC96612 [DBID]
ZINC01626895 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Slight-Yellow Liquid Novochemy [NC-30603]
      sligh-yellow liquid Novochemy [NC-30603]
    • Safety:

      20/21/36/37/39 Novochemy [NC-30603]
      23/24/25-36/37/38-51/53 Alfa Aesar A14022
      26-27-36/37-45-61 Alfa Aesar A14022
      36/37/38 Novochemy [NC-30603]
      6.1 Alfa Aesar A14022
      Danger Alfa Aesar A14022
      Danger Biosynth Q-101190
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A14022
      GHS02; GHS06 Biosynth Q-101190
      GHS02; GHS07; GHS09 Novochemy [NC-30603]
      H226; H301; H310; H317; H319; H330; H335 Biosynth Q-101190
      H301-H311-H330-H315-H319-H335-H411 Alfa Aesar A14022
      H332; H403 Novochemy [NC-30603]
      P260; P280; P284; P301+P310; P302+P350; P305+P351+P338 Biosynth Q-101190
      P260-P301+P310-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501a Alfa Aesar A14022
      P309+P311; P211; P242 Novochemy [NC-30603]
      R10,R18,R23/24/25,R36/37/38 SynQuest P612-A-43
      R52/53 Novochemy [NC-30603]
      S13,S16,S20,S23,S24/25,S26,S33,S36/37/39,S45 SynQuest P612-A-43
      TOXIC, FLAMMABLE Matrix Scientific 004199
      Toxic/Flammable/Irritant/Light Sensitive/Stench/Keep Cold SynQuest 61100, P612-A-43
      Very Toxic/Flammable/Irritant/Light Sensitive/Stench/Keep Cold SynQuest P612-A-43
      Warning Novochemy [NC-30603]
  • Gas Chromatography
    • Retention Index (Kovats):

      991 (estimated with error: 89) NIST Spectra mainlib_234008, replib_92114
      983 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 872311; Active phase: Apiezon M; Carrier gas: He or N2; Substrate: Chromosorb W, AW-DMCS; Data type: Kovats RI; Authors: Garbuzov, V.G.; Misharina, T.A.; Aerov, A.F.; Golovnya, R.V., Gas chromatographic retention indices for sulphur(II)-containing organic substances, J. Anal. Chem. USSR (Engl. Transl.), 40(4), 1985, 576-586, In original 709-720., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 872311; Active phase: Apiezon M; Substrate: Chromosorb W, AW/DMS; Data type: Kovats RI; Authors: Golovnya, R.V.; Garbuzov, V.G.; Aerov, A.F., Gas chromatographic characterization of sulfur-containing compounds. 5. Thiophene, furan, and benzene derivatives, Izv. Akad. Nauk SSSR Ser. Khim., 11, 1978, 2271-2274, In original 2543-2547.) NIST Spectra nist ri

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

Density: 1.7±0.1 g/cm3
Boiling Point: 158.4±13.0 °C at 760 mmHg
Vapour Pressure: 3.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.9±3.0 kJ/mol
Flash Point: 56.7±0.0 °C
Index of Refraction: 1.595
Molar Refractivity: 32.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 61.12
ACD/KOC (pH 5.5): 660.97
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 61.12
ACD/KOC (pH 7.4): 660.97
Polar Surface Area: 28 Å2
Polarizability: 12.8±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 95.1±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) =  2.70
    Log Kow (Exper. database match) =  2.62
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  172.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.01  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  150 deg C
    VP  (exp database):  1.66E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  383.6
       log Kow used: 2.62 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1184.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.242E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (exp database)
  Log Kaw used:  -1.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5596
   Biowin2 (Non-Linear Model)     :   0.2720
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7029  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4590  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4186
   Biowin6 (MITI Non-Linear Model):   0.4211
 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):  2.21E+003 Pa (16.6 mm Hg)
  Log Koa (Koawin est  ): 3.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-009 
       Octanol/air (Koa) model:  2.14E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.9E-008 
       Mackay model           :  1.08E-007 
       Octanol/air (Koa) model:  1.71E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.9992 E-12 cm3/molecule-sec
      Half-Life =     1.783 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.395 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.87E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  145.3
      Log Koc:  2.162 

 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 = 1.317 (BCF = 20.77)
       log Kow used: 2.62 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00117 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.942  hours
    Half-Life from Model Lake :      128.2  hours   (5.344 days)

 Removal In Wastewater Treatment:
    Total removal:              34.68  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     2.67  percent
    Total to Air:               31.93  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.53            42.8         1000       
   Water     26.8            900          1000       
   Soil      64.4            1.8e+003     1000       
   Sediment  0.275           8.1e+003     0          
     Persistence Time: 338 hr


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