1-(6-Methyl-3-pyridinyl)-2-[4-(methylsulfonyl)phenyl]ethanone C15H15NO3S structure

C15H15NO3S structure
Molecular Formula C15H15NO3S
Average mass 289.349 Da
Density 1.2±0.1 g/cm3
Boiling Point 509.7±50.0 °C at 760 mmHg
Flash Point 262.1±30.1 °C
Molar Refractivity 76.7±0.4 cm3
Polarizability 30.4±0.5 10-24cm3
Surface Tension 48.4±3.0 dyne/cm
Molar Volume 232.9±3.0 cm3
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-44697]
    • Safety:

      20/21/22 Novochemy
      [NC-44697]
      20/21/36/37/39 Novochemy
      [NC-44697]
      GHS07; GHS09 Novochemy
      [NC-44697]
      H332; H403 Novochemy
      [NC-44697]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-44697]
      R52/1857 Novochemy
      [NC-44697]
      Warning Novochemy
      [NC-44697]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 509.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 262.1±30.1 °C
Index of Refraction: 1.573
Molar Refractivity: 76.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.73
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 8.64
ACD/KOC (pH 5.5): 162.17
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 8.79
ACD/KOC (pH 7.4): 164.98
Polar Surface Area: 72 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 232.9±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) = 1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 427.36 (Adapted Stein & Brown method)
 Melting Pt (deg C): 175.70 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.87E-008 (Modified Grain method)
 Subcooled liquid VP: 1.78E-006 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): 1077
 log Kow used: 1.31 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 23806 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.65E-013 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.722E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.31 (KowWin est)
 Log Kaw used: -10.965 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.275
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5714
 Biowin2 (Non-Linear Model) : 0.1154
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.1734 (months )
 Biowin4 (Primary Survey Model) : 3.2523 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0207
 Biowin6 (MITI Non-Linear Model): 0.0120
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1559
 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): 0.000237 Pa (1.78E-006 mm Hg)
 Log Koa (Koawin est ): 12.275
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0126 
 Octanol/air (Koa) model: 0.462 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.313 
 Mackay model : 0.503 
 Octanol/air (Koa) model: 0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.8137 E-12 cm3/molecule-sec
 Half-Life = 2.805 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 33.656 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.408 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2279
 Log Koc: 3.358 

 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 = -0.531 (BCF = 0.2942)
 log Kow used: 1.31 (estimated)

 Volatilization from Water:
 Henry LC: 2.65E-013 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.758E+009 hours (1.566E+008 days)
 Half-Life from Model Lake : 4.1E+010 hours (1.708E+009 days)

 Removal In Wastewater Treatment:
 Total removal: 1.93 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.84 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 4.15e-006 67.3 1000 
 Water 38.5 1.44e+003 1000 
 Soil 61.4 2.88e+003 1000 
 Sediment 0.0902 1.3e+004 0 
 Persistence Time: 1.39e+003 hr




 

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