ChemSpider 2D Image | N-(6-Methoxy-1-propyl-1H-pyrazolo[3,4-b]quinolin-3-yl)-2,2-dimethylpropanamide | C19H24N4O2

N-(6-Methoxy-1-propyl-1H-pyrazolo[3,4-b]quinolin-3-yl)-2,2-dimethylpropanamide

  • Molecular FormulaC19H24N4O2
  • Average mass340.419 Da
  • Monoisotopic mass340.189911 Da
  • ChemSpider ID1302844

More details:






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

N-(6-Methoxy-1-propyl-1H-pyrazolo[3,4-b]chinolin-3-yl)-2,2-dimethylpropanamid [German] [ACD/IUPAC Name]
N-(6-Méthoxy-1-propyl-1H-pyrazolo[3,4-b]quinoléin-3-yl)-2,2-diméthylpropanamide [French] [ACD/IUPAC Name]
N-(6-Methoxy-1-propyl-1H-pyrazolo[3,4-b]quinolin-3-yl)-2,2-dimethylpropanamide [ACD/IUPAC Name]
Propanamide, N-(6-methoxy-1-propyl-1H-pyrazolo[3,4-b]quinolin-3-yl)-2,2-dimethyl- [ACD/Index Name]
714284-99-8 [RN]
C19H24N4O2
N-(6-methoxy-1-propylpyrazolo[3,4-b]quinolin-3-yl)-2,2-dimethylpropanamide
N-(6-methoxy-1-propyl-pyrazolo[3,4-b]quinolin-3-yl)-2,2-dimethyl-propionamide
N-[(3Z)-6-methoxy-1-propyl-1,2-dihydro-3H-pyrazolo[3,4-b]quinolin-3-ylidene]-2,2-dimethylpropanamide

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

ZINC02402558 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 569.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.4±3.0 kJ/mol
Flash Point: 298.0±28.7 °C
Index of Refraction: 1.606
Molar Refractivity: 97.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 564.46
ACD/KOC (pH 5.5): 3241.31
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 566.71
ACD/KOC (pH 7.4): 3254.26
Polar Surface Area: 69 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 41.9±7.0 dyne/cm
Molar Volume: 282.6±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-011  (Modified Grain method)
    Subcooled liquid VP: 4.47E-009 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):  0.6052
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  140.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.250E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -13.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7436
   Biowin2 (Non-Linear Model)     :   0.8008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1224  (months      )
   Biowin4 (Primary Survey Model) :   3.4857  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2226
   Biowin6 (MITI Non-Linear Model):   0.0370
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6156
 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):  5.96E-007 Pa (4.47E-009 mm Hg)
  Log Koa (Koawin est  ): 17.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.03 
       Octanol/air (Koa) model:  6.32E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.1653 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.721 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.117E+004
      Log Koc:  4.494 

 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 = 1.967 (BCF = 92.66)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.943E+012  hours   (1.643E+011 days)
    Half-Life from Model Lake : 4.301E+013  hours   (1.792E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       3.95e-007       5.44         1000       
   Water     9.27            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.722           1.3e+004     0          
     Persistence Time: 2.82e+003 hr




                    

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