ChemSpider 2D Image | 1-(2-Ethoxyethyl)-5-(ethylamino)-N-(2-methoxyethyl)-7-[(4-methyl-2-pyridinyl)amino]-1H-pyrazolo[4,3-d]pyrimidine-3-carboxamide | C21H30N8O3

1-(2-Ethoxyethyl)-5-(ethylamino)-N-(2-methoxyethyl)-7-[(4-methyl-2-pyridinyl)amino]-1H-pyrazolo[4,3-d]pyrimidine-3-carboxamide

  • Molecular FormulaC21H30N8O3
  • Average mass442.515 Da
  • Monoisotopic mass442.244080 Da
  • ChemSpider ID9616957

More details:

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

1-(2-Ethoxyethyl)-5-(ethylamino)-N-(2-methoxyethyl)-7-[(4-methyl-2-pyridinyl)amino]-1H-pyrazolo[4,3-d]pyrimidin-3-carboxamid [German] [ACD/IUPAC Name]
1-(2-Ethoxyethyl)-5-(ethylamino)-N-(2-methoxyethyl)-7-[(4-methyl-2-pyridinyl)amino]-1H-pyrazolo[4,3-d]pyrimidine-3-carboxamide [ACD/IUPAC Name]
1-(2-Éthoxyéthyl)-5-(éthylamino)-N-(2-méthoxyéthyl)-7-[(4-méthyl-2-pyridinyl)amino]-1H-pyrazolo[4,3-d]pyrimidine-3-carboxamide [French] [ACD/IUPAC Name]
1H-Pyrazolo[4,3-d]pyrimidine-3-carboxamide, 1-(2-ethoxyethyl)-5-(ethylamino)-N-(2-methoxyethyl)-7-[(4-methyl-2-pyridinyl)amino]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.634
Molar Refractivity: 119.9±0.5 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 0.29
ACD/LogD (pH 5.5): 0.77
ACD/BCF (pH 5.5): 1.22
ACD/KOC (pH 5.5): 19.38
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 13.56
ACD/KOC (pH 7.4): 215.57
Polar Surface Area: 128 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 49.0±7.0 dyne/cm
Molar Volume: 335.4±7.0 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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.12E-015  (Modified Grain method)
    Subcooled liquid VP: 4.75E-012 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):  6.596
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9529.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.285E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -22.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.105
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5151
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5908  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0912  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4598
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9017
 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):  6.33E-010 Pa (4.75E-012 mm Hg)
  Log Koa (Koawin est  ): 25.105
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.74E+003 
       Octanol/air (Koa) model:  3.13E+012 
   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 = 324.7805 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.712 Min
   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    :  164.5
      Log Koc:  2.216 

 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 = 1.465 (BCF = 29.17)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.932E+020  hours   (4.139E+019 days)
    Half-Life from Model Lake : 1.084E+022  hours   (4.515E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               4.36  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       1.08e-012       0.79         1000       
   Water     8.35            4.32e+003    1000       
   Soil      91.5            8.64e+003    1000       
   Sediment  0.148           3.89e+004    0          
     Persistence Time: 5.87e+003 hr

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