2-(Chloromethyl)thiophene C5H5ClS structure – Flashcards

Flashcard maker : Jill Lopez

Molecular Formula C5H5ClS
Average mass 132.611 Da
Density 1.2±0.1 g/cm3
Boiling Point 178.6±15.0 °C at 760 mmHg
Flash Point 76.1±7.1 °C
Molar Refractivity 34.4±0.3 cm3
Polarizability 13.6±0.5 10-24cm3
Surface Tension 38.6±3.0 dyne/cm
Molar Volume 106.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      60 °C / 8 mmHg (203.5602 °C / 760 mmHg)
      SynQuest 5H66-5-11
    • Experimental Gravity:

      1.195 g/mL SynQuest 5H66-5-11
    • Experimental Refraction Index:

      1.5638 SynQuest 5H66-5-11
  • Miscellaneous
    • Safety:

      Harmful/Irritant/Light Sensitive/Keep Cold SynQuest 5H66-5-11
  • Gas Chromatography
    • Retention Index (Kovats):

      1020 (estimated with error: 89) NIST Spectra mainlib_222042

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

Density: 1.2±0.1 g/cm3
Boiling Point: 178.6±15.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.8±3.0 kJ/mol
Flash Point: 76.1±7.1 °C
Index of Refraction: 1.559
Molar Refractivity: 34.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 54.82
ACD/KOC (pH 5.5): 611.45
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 54.82
ACD/KOC (pH 7.4): 611.45
Polar Surface Area: 28 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 106.6±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) = 2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 194.23 (Adapted Stein & Brown method)
 Melting Pt (deg C): 4.63 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.481 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 525.3
 log Kow used: 2.61 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 531.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.14E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.598E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.61 (KowWin est)
 Log Kaw used: -1.332 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.942
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5730
 Biowin2 (Non-Linear Model) : 0.3258
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7329 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5558 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2877
 Biowin6 (MITI Non-Linear Model): 0.1537
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5278
 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): 58.4 Pa (0.438 mm Hg)
 Log Koa (Koawin est ): 3.942
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.14E-008 
 Octanol/air (Koa) model: 2.15E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.86E-006 
 Mackay model : 4.11E-006 
 Octanol/air (Koa) model: 1.72E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 10.1835 E-12 cm3/molecule-sec
 Half-Life = 1.050 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 12.604 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.98E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 280.7
 Log Koc: 2.448 

 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 = 1.313 (BCF = 20.57)
 log Kow used: 2.61 (estimated)

 Volatilization from Water:
 Henry LC: 0.00114 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.767 hours
 Half-Life from Model Lake : 115.8 hours (4.826 days)

 Removal In Wastewater Treatment:
 Total removal: 34.15 percent
 Total biodegradation: 0.08 percent
 Total sludge adsorption: 2.65 percent
 Total to Air: 31.42 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 6.1 25.2 1000 
 Water 27.5 900 1000 
 Soil 66.1 1.8e+003 1000 
 Sediment 0.277 8.1e+003 0 
 Persistence Time: 330 hr


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