Bromothiophene C4H3BrS structure

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C4H3BrS structure
Molecular Formula C4H3BrS
Average mass 163.036 Da
Density 1.7±0.1 g/cm3
Boiling Point 150.0±0.0 °C at 760 mmHg
Flash Point 47.1±19.8 °C
Molar Refractivity 32.3±0.3 cm3
Polarizability 12.8±0.5 10-24cm3
Surface Tension 41.2±3.0 dyne/cm
Molar Volume 95.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      <-10 °C SynQuest
      <-10 °C Alfa Aesar
      <-10 °C Alfa Aesar A11959
      <-10 °C SynQuest 61383, 5H70-9-X5
      -10 °C Biosynth Q-200247
      -10 °C LabNetwork LN00116792
    • Experimental Boiling Point:

      149-152 °C Alfa Aesar
      149-151 °C Matrix Scientific
      149-152 °C Alfa Aesar A11959
      149-151 °C Matrix Scientific 004198
      149-151 °C SynQuest 61383, 5H70-9-X5
      149-151 °C Oakwood
      [001055]
      150 °C Biosynth Q-200247
      149-151 °C LabNetwork LN00116792
    • Experimental Optical Rotation:

      1.586 Matrix Scientific 004198
    • Experimental Flash Point:

      58 °C Alfa Aesar
      58 °C Alfa Aesar
      52 °C Biosynth Q-200247
      58 °F (14.4444 °C)
      Alfa Aesar A11959
      52 °C SynQuest 61383, 5H70-9-X5
      60 °C Oakwood
      [001055]
      140 °C LabNetwork LN00116792
    • Experimental Gravity:

      20 g/mL Merck Millipore 1288
      20 g/l Merck Millipore 1288, 801659
      1.684 g/mL Biosynth Q-200247
      25 g/mL SynQuest 5H70-9-X5
      1.701 g/mL Alfa Aesar A11959
      1.7 g/mL Matrix Scientific 004198
      1.68 g/mL SynQuest 5H70-9-X5
      1.684 g/mL Oakwood
      [001055]
      1.684 g/mL Fluorochem
      52 g/mL Biosynth Q-200247
      1.684 g/l Fluorochem 001055
    • Experimental Refraction Index:

      1.586 Alfa Aesar A11959
      1.586 Matrix Scientific 004198
      1.586 SynQuest 61383, 5H70-9-X5
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-07068]
    • Safety:

      20/21/22 Novochemy
      [NC-07068]
      20/21/36/37/39 Novochemy
      [NC-07068]
      23/24/25-36/38 Alfa Aesar A11959
      6.1 Alfa Aesar A11959
      9-26-27-36/37/39-45-60 Alfa Aesar A11959
      Danger Alfa Aesar A11959
      Danger Biosynth Q-200247
      DANGER: POISON, FLAMMABLE, causes CNS injury Alfa Aesar A11959
      GHS02; GHS05; GHS06 Biosynth Q-200247
      GHS07; GHS09 Novochemy
      [NC-07068]
      H226; H300; H318 Biosynth Q-200247
      H301-H311-H330-H226-H315-H319 Alfa Aesar A11959
      H332; H403 Novochemy
      [NC-07068]
      P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501a Alfa Aesar A11959
      P264; P280; P301+P310; P305+P351+P338 Biosynth Q-200247
      P309+P311; P211; P242 Novochemy
      [NC-07068]
      R10,R20/21,R28,R36/37/38 SynQuest 5H70-9-X5, 61383
      R22 Novochemy
      [NC-07068]
      S3/7,S6,S9,S13,S16,S23,S24/25,S26,S36/37/39,S45 SynQuest 5H70-9-X5, 61383
      TOXIC, FLAMMABLE Matrix Scientific 004198
      Very Toxic/Flammable/Harmful/Irritant/Stench/Light Sensitive/Keep Cold SynQuest 5H70-9-X5, 61383
      Warning Novochemy
      [NC-07068]
  • Gas Chromatography
    • Retention Index (Kovats):

      991 (estimated with error: 89) NIST Spectra mainlib_230410, replib_5986
      962 (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: 1003094; 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: 1003094; 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: 150.0±0.0 °C at 760 mmHg
Vapour Pressure: 5.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.1±3.0 kJ/mol
Flash Point: 47.1±19.8 °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: 2.75
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 63.54
ACD/KOC (pH 5.5): 679.58
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 63.54
ACD/KOC (pH 7.4): 679.58
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) = 2.75
 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): 2.34E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 297.1
 log Kow used: 2.75 (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:
 Thiophenes

 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]: 2.895E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.75 (exp database)
 Log Kaw used: -1.320 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.070
 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): 3.12E+003 Pa (23.4 mm Hg)
 Log Koa (Koawin est ): 4.070
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.62E-010 
 Octanol/air (Koa) model: 2.88E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.47E-008 
 Mackay model : 7.69E-008 
 Octanol/air (Koa) model: 2.31E-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): 5.58E-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 = 1.418 (BCF = 26.15)
 log Kow used: 2.75 (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: 34.98 percent
 Total biodegradation: 0.08 percent
 Total sludge adsorption: 3.15 percent
 Total to Air: 31.74 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 7.28 42.8 1000 
 Water 23.4 900 1000 
 Soil 69 1.8e+003 1000 
 Sediment 0.312 8.1e+003 0 
 Persistence Time: 386 hr




 

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