ChemSpider 2D Image | N-(Benzyloxy)-N-((3S,4R)-6-cyano-3-hydroxy-2,2-dimethylchroman-4-yl)acetamide | C21H22N2O4

N-(Benzyloxy)-N-((3S,4R)-6-cyano-3-hydroxy-2,2-dimethylchroman-4-yl)acetamide

  • Molecular FormulaC21H22N2O4
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5293395

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

127408-30-4 [RN]
Acetamide, N-[(3S,4R)-6-cyano-3,4-dihydro-3-hydroxy-2,2-dimethyl-2H-1-benzopyran-4-yl]-N-(phenylmethoxy)- [ACD/Index Name]
N-(Benzyloxy)-N-((3S,4R)-6-cyano-3-hydroxy-2,2-dimethylchroman-4-yl)acetamide
N-(Benzyloxy)-N-[(3S,4R)-6-cyan-3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-chromen-4-yl]acetamid [German] [ACD/IUPAC Name]
N-(Benzyloxy)-N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-chromen-4-yl]acetamide [ACD/IUPAC Name]
N-(Benzyloxy)-N-[(3S,4R)-6-cyano-3-hydroxy-2,2-diméthyl-3,4-dihydro-2H-chromén-4-yl]acétamide [French] [ACD/IUPAC Name]
N-[(3S,4R)-6-CYANO-3,4-DIHYDRO-3-HYDROXY-2,2-DIMETHYL-2H-1-BENZOPYRAN-4-YL]-N-(PHENYLMETHOXY)ACETAMIDE
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]-N-phenylmethoxyacetamide
[127408-30-4] [RN]
AB5956333
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Y-27152 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Solubility:

      Soluble to 5 mM in ethanol and to 25 mM in DMSO Tocris Bioscience 2077
      Soluble to 5 mM in ethanol with gentle warming and to 25 mM in DMSO Tocris Bioscience 2077
  • Miscellaneous

    • Bio Activity:

      Inward rectifier Potassium Channels Tocris Bioscience 2077
      Ion Channels Tocris Bioscience 2077
      Potassium Channels Tocris Bioscience 2077
      Prodrug of Kir6 (KATP) channel opener Y-26763 (Cat. No. 2076); orally active in vivo Tocris Bioscience 2077
      Prodrug of the Kir6 (KATP) channel opener Y-26763 (Cat. No. 2076). Inactive in vitro; fails to modify tension in contracted aortic rings at concentrations up to 1 mM. Produces long-lasting antihyperte nsive effects in vivo, with minimal tachycardia following oral administration in hypertensive animals. Tocris Bioscience 2077
      Prodrug of the Kir6 (KATP) channel opener Y-26763 (Cat. No. 2076). Inactive in vitro; fails to modify tension in contracted aortic rings at concentrations up to 1 mM. Produces long-lasting antihypertensive effects in vivo, with minimal tachycardia following oral administration in hypertensive animals. Tocris Bioscience 2077

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-013  (Modified Grain method)
    Subcooled liquid VP: 3.77E-011 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):  22.43
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.263 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.126E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -16.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1149
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2188  (months      )
   Biowin4 (Primary Survey Model) :   3.3119  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1317
   Biowin6 (MITI Non-Linear Model):   0.0169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0939
 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):  5.03E-009 Pa (3.77E-011 mm Hg)
  Log Koa (Koawin est  ): 18.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  597 
       Octanol/air (Koa) model:  7.31E+005 
   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 =  64.7908 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.981 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    :  4222
      Log Koc:  3.625 

 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 = 1.172 (BCF = 14.87)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.071E+014  hours   (2.113E+013 days)
    Half-Life from Model Lake : 5.532E+015  hours   (2.305E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       4.52e-007       3.96         1000       
   Water     15.6            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  0.117           1.3e+004     0          
     Persistence Time: 2.31e+003 hr

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