5,5′-Dibromo-2,2′-bithiophene C8H4Br2S2 structure

essay A

Get Full Essay

Get access to this section to get all the help you need with your essay and educational goals.

Get Access

Molecular Formula C8H4Br2S2
Average mass 324.055 Da
Density 2.0±0.1 g/cm3
Boiling Point 318.6±37.0 °C at 760 mmHg
Flash Point 146.5±26.5 °C
Molar Refractivity 63.0±0.3 cm3
Polarizability 25.0±0.5 10-24cm3
Surface Tension 53.0±3.0 dyne/cm
Molar Volume 166.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      144-146 °C Manchester Organics M17371
      144-146 °C Alfa Aesar H56337
      144 °C Biosynth W-200385
      144-146 °C LabNetwork LN00175799
    • Experimental Boiling Point:

      318.59 °C Biosynth W-200385
    • Experimental Flash Point:

      146.48 °C Biosynth W-200385
    • Experimental Gravity:

      146.48 g/mL Biosynth W-200385
  • Miscellaneous
    • Appearance:

      white powder Novochemy
    • Safety:

      20/21/36/37/39 Novochemy
      36/37/38 Novochemy
      GHS07; GHS09 Novochemy
      H332; H403 Novochemy
      IRRITANT Matrix Scientific 076098
      P301+P310; P337+P313 Novochemy
      R52/53 Novochemy
      Warning Novochemy

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

Density: 2.0±0.1 g/cm3
Boiling Point: 318.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 53.8±3.0 kJ/mol
Flash Point: 146.5±26.5 °C
Index of Refraction: 1.683
Molar Refractivity: 63.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.10
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 2508.72
ACD/KOC (pH 5.5): 9438.93
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 2508.72
ACD/KOC (pH 7.4): 9438.93
Polar Surface Area: 56 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 166.0±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) = 5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 357.58 (Adapted Stein & Brown method)
 Melting Pt (deg C): 129.03 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.95E-006 (Modified Grain method)
 Subcooled liquid VP: 8.72E-005 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): 0.3358
 log Kow used: 5.18 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.7644 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.94E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.009E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.18 (KowWin est)
 Log Kaw used: -3.101 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.281
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3726
 Biowin2 (Non-Linear Model) : 0.0070
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.2111 (months )
 Biowin4 (Primary Survey Model) : 3.0732 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1145
 Biowin6 (MITI Non-Linear Model): 0.0341
 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): 0.0116 Pa (8.72E-005 mm Hg)
 Log Koa (Koawin est ): 8.281
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000258 
 Octanol/air (Koa) model: 4.69E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00923 
 Mackay model : 0.0202 
 Octanol/air (Koa) model: 0.00374 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 7.5531 E-12 cm3/molecule-sec
 Half-Life = 1.416 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 16.993 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0147 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4820
 Log Koc: 3.683 

 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 = 3.287 (BCF = 1935)
 log Kow used: 5.18 (estimated)

 Volatilization from Water:
 Henry LC: 1.94E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 56.16 hours (2.34 days)
 Half-Life from Model Lake : 763.6 hours (31.82 days)

 Removal In Wastewater Treatment:
 Total removal: 82.69 percent
 Total biodegradation: 0.71 percent
 Total sludge adsorption: 81.85 percent
 Total to Air: 0.13 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.49 34 1000 
 Water 7.28 1.44e+003 1000 
 Soil 59.5 2.88e+003 1000 
 Sediment 32.7 1.3e+004 0 
 Persistence Time: 2.36e+003 hr


Click to predict properties on the Chemicalize site

  • 1-Click Docking
  • 1-Click Scaffold Hop

Get instant access to
all materials

Become a Member