NS-398 C13H18N2O5S structure Flashcard

C13H18N2O5S structure
Molecular FormulaC13H18N2O5S
Average mass314.357 Da
Density1.4±0.1 g/cm3
Boiling Point490.6±55.0 °C at 760 mmHg
Flash Point250.5±31.5 °C
Molar Refractivity77.3±0.4 cm3
Polarizability30.7±0.5 10-24cm3
Surface Tension57.6±3.0 dyne/cm
Molar Volume228.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Solubility:

      Soluble to 100 mM in DMSO Tocris Bioscience 0942, 942
  • Miscellaneous
    • Bio Activity:

      Cyclooxygenase Tocris Bioscience 942
      Cyclooxygenase-2 (COX-2) inhibitor Tocris Bioscience 0942, 942
      Enzymes Tocris Bioscience 942
      Oxygenases/Oxidases Tocris Bioscience 942
      Selective cyclooxygenase-2 inhibitor (IC50 values are 3.8 and > 100 ?M for COX-2 and COX-1 respectively). Induces apoptosis in colorectal tumor cells and elevates COX-2 protein expression in vitro. Or
      ally active and non-ulcerogenic analgesic and anti-inflammatory in vivo. Tocris Bioscience 0942
      Selective cyclooxygenase-2 inhibitor (IC50 values are 3.8 and > 100 ?M for COX-2 and COX-1 respectively). Induces apoptosis in colorectal tumor cells and elevates COX-2 protein expression in vitro. Orally active and non-ulcerogenic analgesic and anti-inflammatory in vivo. Tocris Bioscience 942

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

Density: 1.4±0.1 g/cm3
Boiling Point: 490.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 250.5±31.5 °C
Index of Refraction: 1.593
Molar Refractivity: 77.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 77.11
ACD/KOC (pH 5.5): 750.91
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 7.76
ACD/KOC (pH 7.4): 75.60
Polar Surface Area: 110 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 57.6±3.0 dyne/cm
Molar Volume: 228.3±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) = 3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 444.51 (Adapted Stein & Brown method)
 Melting Pt (deg C): 186.68 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.37E-008 (Modified Grain method)
 Subcooled liquid VP: 6.72E-007 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): 5.604
 log Kow used: 3.36 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 86.229 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.95E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.011E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.36 (KowWin est)
 Log Kaw used: -7.694 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.054
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4248
 Biowin2 (Non-Linear Model) : 0.1525
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.2768 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3629 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0793
 Biowin6 (MITI Non-Linear Model): 0.0020
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1264
 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): 8.96E-005 Pa (6.72E-007 mm Hg)
 Log Koa (Koawin est ): 11.054
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0335 
 Octanol/air (Koa) model: 0.0278 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.547 
 Mackay model : 0.728 
 Octanol/air (Koa) model: 0.69 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 30.6414 E-12 cm3/molecule-sec
 Half-Life = 0.349 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.189 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.638 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 810.2
 Log Koc: 2.909 

 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 = 1.884 (BCF = 76.64)
 log Kow used: 3.36 (estimated)

 Volatilization from Water:
 Henry LC: 4.95E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.097E+006 hours (8.738E+004 days)
 Half-Life from Model Lake : 2.288E+007 hours (9.532E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 10.22 percent
 Total biodegradation: 0.16 percent
 Total sludge adsorption: 10.06 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 0.00944 8.38 1000 
 Water 12 900 1000 
 Soil 87.3 1.8e+003 1000 
 Sediment 0.627 8.1e+003 0 
 Persistence Time: 1.79e+003 hr




 

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