ChemSpider 2D Image | Ethyl {6-amino-4-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-3-yl}acetate | C20H21N5O6

Ethyl {6-amino-4-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-3-yl}acetate

  • Molecular FormulaC20H21N5O6
  • Average mass427.411 Da
  • Monoisotopic mass427.149170 Da
  • ChemSpider ID4382403

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

{6-Amino-4-[4-(2-amino-2-oxoéthoxy)-3-méthoxyphényl]-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-3-yl}acétate d'éthyle [French] [ACD/IUPAC Name]
Ethyl {6-amino-4-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-3-yl}acetate [ACD/IUPAC Name]
Ethyl-{6-amino-4-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-cyan-2,4-dihydropyrano[2,3-c]pyrazol-3-yl}acetat [German] [ACD/IUPAC Name]
Pyrano[2,3-c]pyrazole-3-acetic acid, 6-amino-4-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-cyano-2,4-dihydro-, ethyl ester [ACD/Index Name]
354554-18-0 [RN]
AC1NPX5O
AKOS003679649
ethyl 2-(6-amino-4-(4-(2-amino-2-oxoethoxy)-3-methoxyphenyl)-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-3-yl)acetate
ethyl 2-[6-amino-4-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-3-yl]acetate
ethyl 2-{6-amino-4-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-3-yl}acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-807/13103002 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 739.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 107.8±3.0 kJ/mol
    Flash Point: 400.9±32.9 °C
    Index of Refraction: 1.639
    Molar Refractivity: 105.9±0.4 cm3
    #H bond acceptors: 11
    #H bond donors: 5
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 2
    ACD/LogP: 0.18
    ACD/LogD (pH 5.5): 0.60
    ACD/BCF (pH 5.5): 1.67
    ACD/KOC (pH 5.5): 50.20
    ACD/LogD (pH 7.4): 0.60
    ACD/BCF (pH 7.4): 1.67
    ACD/KOC (pH 7.4): 50.20
    Polar Surface Area: 176 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 79.0±5.0 dyne/cm
    Molar Volume: 294.2±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) =  -0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  680.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.99E-016  (Modified Grain method)
    Subcooled liquid VP: 5.39E-013 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):  209.4
       log Kow used: -0.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69029 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.45E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.340E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.68  (KowWin est)
  Log Kaw used:  -21.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.8943
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9586  (months      )
   Biowin4 (Primary Survey Model) :   3.7378  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6604
   Biowin6 (MITI Non-Linear Model):   0.2372
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5548
 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):  7.19E-011 Pa (5.39E-013 mm Hg)
  Log Koa (Koawin est  ): 20.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.17E+004 
       Octanol/air (Koa) model:  1.49E+008 
   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 = 122.6845 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.046 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.284375 E-17 cm3/molecule-sec
      Half-Life =     4.030 Days (at 7E11 mol/cm3)
      Half-Life =     96.717 Hrs
   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    :  2097
      Log Koc:  3.322 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.026E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.599  days   
  Kb Half-Life at pH 7:       1.084  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.68 (estimated)

 Volatilization from Water:
    Henry LC:  8.45E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.432E+020  hours   (5.969E+018 days)
    Half-Life from Model Lake : 1.563E+021  hours   (6.511E+019 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       3.61e-010       2.05         1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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