2-{4-[6-Amino-5-cyano-3-(2-naphthyl)-1,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-ethoxyphenoxy}acetamide

Molecular FormulaC₂₇H₂₃N₅O₄
Average mass481.503 Da
Monoisotopic mass481.175018 Da
ChemSpider ID4236004

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Names and Synonyms

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

2-{4-[6-Amino-5-cyan-3-(2-naphthyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-ethoxyphenoxy}acetamid [German] [ACD/IUPAC Name]

2-{4-[6-Amino-5-cyano-3-(2-naphthyl)-1,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-ethoxyphenoxy}acetamide

2-{4-[6-Amino-5-cyano-3-(2-naphthyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-ethoxyphenoxy}acetamide [ACD/IUPAC Name]

2-{4-[6-Amino-5-cyano-3-(2-naphtyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-éthoxyphénoxy}acétamide [French] [ACD/IUPAC Name]

acetamide, 2-[4-[6-amino-5-cyano-1,4-dihydro-3-(2-naphthalenyl)pyrano[2,3-c]pyrazol-4-yl]-2-ethoxyphenoxy]-

Acetamide, 2-[4-[6-amino-5-cyano-2,4-dihydro-3-(2-naphthalenyl)pyrano[2,3-c]pyrazol-4-yl]-2-ethoxyphenoxy]- [ACD/Index Name]

2-[4-(6-amino-5-cyano-3-(2-naphthyl)(4H-pyrano[3,2-d]pyrazol-4-yl))-2-ethoxyphenoxy]acetamide

2-[4-(6-Amino-5-cyano-3-naphthalen-2-yl-1,4-dihydro-pyrano[2,3-c]pyrazol-4-yl)-2-ethoxy-phenoxy]-acetamide

2-[4-(6-amino-5-cyano-3-naphthalen-2-yl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2-ethoxyphenoxy]acetamide

2-{4-[6-amino-5-cyano-3-(naphthalen-2-yl)-1,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-ethoxyphenoxy}acetamide

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Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.4±0.1 g/cm³
Boiling Point:	815.9±65.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization:	118.6±3.0 kJ/mol
Flash Point:	447.3±34.3 °C
Index of Refraction:	1.723
Molar Refractivity:	132.4±0.4 cm³
#H bond acceptors:	9
#H bond donors:	5
#Freely Rotating Bonds:	8
#Rule of 5 Violations:	1

ACD/LogP:	3.48
ACD/LogD (pH 5.5):	3.31
ACD/BCF (pH 5.5):	191.22
ACD/KOC (pH 5.5):	1495.27
ACD/LogD (pH 7.4):	3.31
ACD/BCF (pH 7.4):	191.22
ACD/KOC (pH 7.4):	1495.24
Polar Surface Area:	149 Å²
Polarizability:	52.5±0.5 10^-24cm³
Surface Tension:	83.4±5.0 dyne/cm
Molar Volume:	334.2±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  789.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  347.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-019  (Modified Grain method)
    Subcooled liquid VP: 6.48E-016 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):  7.133
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.938 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.199E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -21.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.176
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6397
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7737  (months      )
   Biowin4 (Primary Survey Model) :   3.4994  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2686
   Biowin6 (MITI Non-Linear Model):   0.0144
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0837
 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):  8.64E-014 Pa (6.48E-016 mm Hg)
  Log Koa (Koawin est  ): 23.176
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.47E+007 
       Octanol/air (Koa) model:  3.68E+010 
   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 = 163.6015 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.785 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    :  1.039E+006
      Log Koc:  6.017 

 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 = 0.972 (BCF = 9.385)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.331E+019  hours   (2.221E+018 days)
    Half-Life from Model Lake : 5.816E+020  hours   (2.423E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       6.85e-007       1.54         1000       
   Water     19.7            1.44e+003    1000       
   Soil      80.2            2.88e+003    1000       
   Sediment  0.0975          1.3e+004     0          
     Persistence Time: 2.06e+003 hr

Click to predict properties on the Chemicalize site

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2-{4-[6-Amino-5-cyano-3-(2-naphthyl)-1,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-ethoxyphenoxy}acetamide

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