ChemSpider 2D Image | BAY 60-6583 | C19H17N5O2S

BAY 60-6583

  • Molecular FormulaC19H17N5O2S
  • Average mass379.436 Da
  • Monoisotopic mass379.110291 Da
  • ChemSpider ID9892551

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-({6-Amino-3,5-dicyan-4-[4-(cyclopropylmethoxy)phenyl]-2-pyridinyl}sulfanyl)acetamid [German] [ACD/IUPAC Name]
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]-2-pyridinyl}sulfanyl)acetamide [ACD/IUPAC Name]
2-({6-Amino-3,5-dicyano-4-[4-(cyclopropylméthoxy)phényl]-2-pyridinyl}sulfanyl)acétamide [French] [ACD/IUPAC Name]
2-[[6-amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]thio]-acetamide
2-[[6-Amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]thio]acetamide
910487-58-0 [RN]
Acetamide, 2-[[6-amino-3,5-dicyano-4-[4-(cyclopropylmethoxy)phenyl]-2-pyridinyl]thio]- [ACD/Index Name]
BAY 60-6,583
BAY 606583
BAY 60-6583 [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
PubChem Substance ID 329825761 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A member of the class of cyanopyridines that is 6-amino-3,5-dicyano-4-(4-hydroxyphenyl)-2-sulfanylpyridine in which the hydroxy and sulfanyl hydrogens are replaced by cyclopropylmethyl and carboxamido methyl groups respectively. ChEBI CHEBI:131358

    • 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, version: 14.00

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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