BAY 60-6583 C19H17N5O2S structure

C19H17N5O2S structure
Molecular Formula C19H17N5O2S
Average mass 379.436 Da
Density 1.4±0.1 g/cm3
Boiling Point 684.8±55.0 °C at 760 mmHg
Flash Point 367.9±31.5 °C
Molar Refractivity 101.2±0.4 cm3
Polarizability 40.1±0.5 10-24cm3
Surface Tension 87.1±5.0 dyne/cm
Molar Volume 264.9±5.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 2317
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 2317
      no pictogram Axon Medchem 2317
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 2317
      Warning Axon Medchem 2317
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 4472
      Adenosine A2B Receptors Tocris Bioscience 4472
      Adenosine Receptors Tocris Bioscience 4472
      Potent A2B receptor agonist; cardioprotective Tocris Bioscience 4472
      Potent adenosine A2B receptor agonist (EC50 = 2.83 nM for murine A2B receptor). Displays selectivity for A2B over A1, A2A and A3 receptors. Decreases fMLP-induced superoxide production in neutrophils
      at low concentrations (1-10 nM). Cardioprotective; attenuates infarct size in a mouse model of myocardial ischemia. Tocris Bioscience 4472
      Potent adenosine A2B receptor agonist (EC50 = 2.83 nM for murine A2B receptor). Displays selectivity for A2B over A1, A2A and A3 receptors. Decreases fMLP-induced superoxide production in neutrophils at low concentrations (1-10 nM). Cardioprotective; attenuates infarct size in a mouse model of myocardial ischemia. Tocris Bioscience 4472

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

Density: 1.4±0.1 g/cm3
Boiling Point: 684.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.4±3.0 kJ/mol
Flash Point: 367.9±31.5 °C
Index of Refraction: 1.690
Molar Refractivity: 101.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 41.32
ACD/KOC (pH 5.5): 499.45
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 41.32
ACD/KOC (pH 7.4): 499.45
Polar Surface Area: 164 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 87.1±5.0 dyne/cm
Molar Volume: 264.9±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) = 2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 643.07 (Adapted Stein & Brown method)
 Melting Pt (deg C): 279.43 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 8.44E-015 (Modified Grain method)
 Subcooled liquid VP: 5.46E-012 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): 21.19
 log Kow used: 2.37 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 307.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.88E-022 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.989E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.37 (KowWin est)
 Log Kaw used: -20.114 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 22.484
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1346
 Biowin2 (Non-Linear Model) : 0.9998
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.7344 (recalcitrant)
 Biowin4 (Primary Survey Model) : 3.3253 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0409
 Biowin6 (MITI Non-Linear Model): 0.0032
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2792
 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): 7.28E-010 Pa (5.46E-012 mm Hg)
 Log Koa (Koawin est ): 22.484
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.12E+003 
 Octanol/air (Koa) model: 7.48E+009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1 
 Mackay model : 1 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 30.9305 E-12 cm3/molecule-sec
 Half-Life = 0.346 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.150 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.956E+004
 Log Koc: 4.597 

 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 = 1.123 (BCF = 13.27)
 log Kow used: 2.37 (estimated)

 Volatilization from Water:
 Henry LC: 1.88E-022 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 6.066E+018 hours (2.528E+017 days)
 Half-Life from Model Lake : 6.618E+019 hours (2.757E+018 days)

 Removal In Wastewater Treatment:
 Total removal: 2.78 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.68 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 1.98e-010 8.3 1000 
 Water 14.6 4.32e+003 1000 
 Soil 85.3 8.64e+003 1000 
 Sediment 0.103 3.89e+004 0 
 Persistence Time: 4.21e+003 hr




 

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