ChemSpider 2D Image | Ethyl 2-amino-7-hydroxy-4-(3-pyridinyl)-4H-chromene-3-carboxylate | C17H16N2O4

Ethyl 2-amino-7-hydroxy-4-(3-pyridinyl)-4H-chromene-3-carboxylate

  • Molecular FormulaC17H16N2O4
  • Average mass312.320 Da
  • Monoisotopic mass312.110992 Da
  • ChemSpider ID569888

More details:

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

2-Amino-7-hydroxy-4-(3-pyridinyl)-4H-chromène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
2-Amino-7-hydroxy-4-pyridin-3-yl-4H-chromene-3-carboxylic acid ethyl ester
4H-1-Benzopyran-3-carboxylic acid, 2-amino-7-hydroxy-4-(3-pyridinyl)-, ethyl ester [ACD/Index Name]
Ethyl 2-amino-7-hydroxy-4-(3-pyridinyl)-4H-chromene-3-carboxylate [ACD/IUPAC Name]
ethyl 2-amino-7-hydroxy-4-(pyridin-3-yl)-4H-chromene-3-carboxylate
Ethyl-2-amino-7-hydroxy-4-(3-pyridinyl)-4H-chromen-3-carboxylat [German] [ACD/IUPAC Name]
[332164-34-8] [RN]
110231-30-6 [RN]
332164-34-8 [RN]
4H-1-Benzopyran-3-carboxylic acid, 2-amino-7-hydroxy-4-(3-pyridinyl)-,ethyl ester
More...

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

BAS 01248927 [DBID]
BIM-0015689.P001 [DBID]
CBMicro_015801 [DBID]
CCRIS 4693 [DBID]
ChemDiv1_022129 [DBID]
ChemDivAM_000956 [DBID]
EU-0072220 [DBID]
MLS000029121 [DBID]
SMR000010246 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Aminopeptidases Tocris Bioscience 5627
      Enzymes Tocris Bioscience 5627
      Insulin-regulated aminopeptidase (IRAP) inhibitor Tocris Bioscience 5627
      Insulin-regulated aminopeptidase (IRAP) inhibitor (Ki = 2.01 ?M). Improves memory in control and memory-deficient mice models. Tocris Bioscience 5627
      Insulin-regulated aminopeptidase (IRAP) inhibitor (Ki = 2.01 muM). Improves memory in control and memory-deficient mice models. Tocris Bioscience 5627
      Proteases Tocris Bioscience 5627

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

Density: 1.3±0.1 g/cm3
Boiling Point: 513.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 264.0±30.1 °C
Index of Refraction: 1.629
Molar Refractivity: 83.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.38
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 13.49
ACD/KOC (pH 5.5): 214.21
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.56
ACD/KOC (pH 7.4): 247.05
Polar Surface Area: 95 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 59.8±3.0 dyne/cm
Molar Volume: 234.1±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-009  (Modified Grain method)
    Subcooled liquid VP: 6.06E-008 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):  4.888e+005
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  812.53 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Phenols
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.164E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -14.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.752
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0747
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3829  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6989  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4835
   Biowin6 (MITI Non-Linear Model):   0.1938
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2821
 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):  8.08E-006 Pa (6.06E-008 mm Hg)
  Log Koa (Koawin est  ): 15.752
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.371 
       Octanol/air (Koa) model:  1.39E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.931 
       Mackay model           :  0.967 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 247.8417 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.518 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.86E+004
      Log Koc:  4.456 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.396 (BCF = 2.49)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.076E+012  hours   (3.782E+011 days)
    Half-Life from Model Lake : 9.902E+013  hours   (4.126E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       2.63e-008       0.853        1000       
   Water     34.4            900          1000       
   Soil      65.5            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.16e+003 hr

Click to predict properties on the Chemicalize site


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