ChemSpider 2D Image | N-((3S,4R)-6-Cyano-3-hydroxy-2,2-dimethylchroman-4-yl)-N-hydroxyacetamide | C14H16N2O4

N-((3S,4R)-6-Cyano-3-hydroxy-2,2-dimethylchroman-4-yl)-N-hydroxyacetamide

  • Molecular FormulaC14H16N2O4
  • Average mass276.288 Da
  • Monoisotopic mass276.110992 Da
  • ChemSpider ID108728

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

127408-31-5 [RN]
Acetamide, N-[(3S,4R)-6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl]-N-hydroxy- [ACD/Index Name]
N-((3S,4R)-6-Cyano-3-hydroxy-2,2-dimethylchroman-4-yl)-N-hydroxyacetamide
N-[(3S,4R)-6-Cyan-3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-chromen-4-yl]-N-hydroxyacetamid [German] [ACD/IUPAC Name]
N-[(3S,4R)-6-Cyano-3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-chromen-4-yl]-N-hydroxyacetamide [ACD/IUPAC Name]
N-[(3S,4R)-6-Cyano-3-hydroxy-2,2-diméthyl-3,4-dihydro-2H-chromén-4-yl]-N-hydroxyacétamide [French] [ACD/IUPAC Name]
(+)-(3S,4R)-(N-acetyl-N-hydroxy)amino-6-cyano-3,4-dihydro-2,2-dimethyl-2H-1-benzopyran-3-ol
[127408-31-5] [RN]
N-[(3S,4R)-6-Cyano-3,4-dihydro-3-hy droxy-2,2-dimethyl-2H-1-benzopyran-4-yl]-N-hydroxy acetamide
126675-52-3 [RN]
More...

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

Y-26763 [DBID]
Y 26763 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Inward rectifier Potassium Channels Tocris Bioscience 2076
      Ion Channels Tocris Bioscience 2076
      K<sub>ir</sub>3.4 (ATP-sensitive K<sup>+</sup>) channel activator (IC<sub>50</sub> = 27 &micro;M). Inhibits noradrenaline-activated Ca<sup>2+</sup> release and Ca<sup>2+</sup> influx. Displays vasodilating and cardioprotective properties. Hello Bio HB1098
      Kir6 (KATP) channel opener Tocris Bioscience 2076
      Kir6 (KATP) channel opener and active metabolite of Y-27152 (Cat. No. 2077). Relaxes contracted rat aortic rings (IC50 = 0.027 mM) and inhibits glucose-induced insulin secretion in isolated human panc reatic ?-cells in vitro. Produces hypotension in spontaneously hypertensive rats and displays cardioprotective properties in dogs following systemic administration in vivo. Tocris Bioscience 2076
      Kir6 (KATP) channel opener and active metabolite of Y-27152 (Cat. No. 2077). Relaxes contracted rat aortic rings (IC50 = 0.027 mM) and inhibits glucose-induced insulin secretion in isolated human pancreatic ?-cells in vitro. Produces hypotension in spontaneously hypertensive rats and displays cardioprotective properties in dogs following systemic administration in vivo. Tocris Bioscience 2076
      Kir6 (KATP) channel opener and active metabolite of Y-27152 (Cat. No. 2077). Relaxes contracted rat aortic rings (IC50 = 0.027 mM) and inhibits glucose-induced insulin secretion in isolated human pancreatic beta-cells in vitro. Produces hypotension in spontaneously hypertensive rats and displays cardioprotective properties in dogs following systemic administration in vivo. Tocris Bioscience 2076
      Potassium Channels Tocris Bioscience 2076

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 455.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 229.2±31.5 °C
Index of Refraction: 1.615
Molar Refractivity: 70.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.77
ACD/LogD (pH 5.5): 0.72
ACD/BCF (pH 5.5): 2.06
ACD/KOC (pH 5.5): 58.41
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 1.98
ACD/KOC (pH 7.4): 56.04
Polar Surface Area: 94 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 67.5±5.0 dyne/cm
Molar Volume: 201.8±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) =  -0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-011  (Modified Grain method)
    Subcooled liquid VP: 6.68E-010 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):  546.3
       log Kow used: -0.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24373 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.56E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.854E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.10  (KowWin est)
  Log Kaw used:  -17.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.356
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0297
   Biowin2 (Non-Linear Model)     :   0.9954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3959  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4370  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4144
   Biowin6 (MITI Non-Linear Model):   0.1257
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3602
 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):  8.91E-008 Pa (6.68E-010 mm Hg)
  Log Koa (Koawin est  ): 17.356
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.7 
       Octanol/air (Koa) model:  5.57E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.7776 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.147 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.32
      Log Koc:  1.735 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.10 (estimated)

 Volatilization from Water:
    Henry LC:  8.56E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.137E+016  hours   (4.737E+014 days)
    Half-Life from Model Lake :  1.24E+017  hours   (5.168E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.07e-009       4.29         1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 980 hr

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