Flashcard maker : Kolby Cobb

C13H18O3S structure
Molecular Formula C13H18O3S
Average mass 254.345 Da
Density 1.2±0.1 g/cm3
Boiling Point 382.1±11.0 °C at 760 mmHg
Flash Point 184.9±19.3 °C
Molar Refractivity 67.7±0.4 cm3
Polarizability 26.8±0.5 10-24cm3
Surface Tension 45.2±5.0 dyne/cm
Molar Volume 212.4±5.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      45 °C TCI C2363
      46 °C Jean-Claude Bradley Open Melting Point Dataset 6714
      45-46 °C Alfa Aesar L17952
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      45 °C TCI
      45 °C TCI C2363
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar L17952
      36/37/38 Alfa Aesar L17952
      H315-H319-H335 Alfa Aesar L17952
      IRRITANT Alfa Aesar L17952
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L17952
      Warning Alfa Aesar L17952
  • Gas Chromatography
    • Retention Index (Kovats):

      2050 (estimated with error: 89) NIST Spectra mainlib_196132, replib_210273

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

Density: 1.2±0.1 g/cm3
Boiling Point: 382.1±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.6±3.0 kJ/mol
Flash Point: 184.9±19.3 °C
Index of Refraction: 1.550
Molar Refractivity: 67.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 138.73
ACD/KOC (pH 5.5): 1188.45
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 138.73
ACD/KOC (pH 7.4): 1188.45
Polar Surface Area: 52 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 45.2±5.0 dyne/cm
Molar Volume: 212.4±5.0 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) = 3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 367.14 (Adapted Stein & Brown method)
 Melting Pt (deg C): 120.95 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.75E-006 (Modified Grain method)
 Subcooled liquid VP: 5.16E-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): 14.44
 log Kow used: 3.74 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 19.242 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.62E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.333E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.74 (KowWin est)
 Log Kaw used: -4.179 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.919
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6811
 Biowin2 (Non-Linear Model) : 0.4935
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5622 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4122 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1409
 Biowin6 (MITI Non-Linear Model): 0.0485
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4780
 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): 0.00688 Pa (5.16E-005 mm Hg)
 Log Koa (Koawin est ): 7.919
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000436 
 Octanol/air (Koa) model: 2.04E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0155 
 Mackay model : 0.0337 
 Octanol/air (Koa) model: 0.00163 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 10.3440 E-12 cm3/molecule-sec
 Half-Life = 1.034 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 12.408 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0246 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.043E+004
 Log Koc: 4.018 

 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 = 2.176 (BCF = 150.1)
 log Kow used: 3.74 (estimated)

 Volatilization from Water:
 Henry LC: 1.62E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 578 hours (24.08 days)
 Half-Life from Model Lake : 6439 hours (268.3 days)

 Removal In Wastewater Treatment:
 Total removal: 19.81 percent
 Total biodegradation: 0.24 percent
 Total sludge adsorption: 19.49 percent
 Total to Air: 0.07 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.744 24.8 1000 
 Water 17.1 900 1000 
 Soil 80 1.8e+003 1000 
 Sediment 2.18 8.1e+003 0 
 Persistence Time: 1.12e+003 hr


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