ChemSpider 2D Image | N-(1-Isobutyl-6-methoxy-1H-pyrazolo[3,4-b]quinolin-3-yl)butanamide | C19H24N4O2

N-(1-Isobutyl-6-methoxy-1H-pyrazolo[3,4-b]quinolin-3-yl)butanamide

  • Molecular FormulaC19H24N4O2
  • Average mass340.419 Da
  • Monoisotopic mass340.189911 Da
  • ChemSpider ID1168847

More details:






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

Butanamide, N-[6-methoxy-1-(2-methylpropyl)-1H-pyrazolo[3,4-b]quinolin-3-yl]- [ACD/Index Name]
N-(1-Isobutyl-6-methoxy-1H-pyrazolo[3,4-b]chinolin-3-yl)butanamid [German] [ACD/IUPAC Name]
N-(1-Isobutyl-6-méthoxy-1H-pyrazolo[3,4-b]quinoléin-3-yl)butanamide [French] [ACD/IUPAC Name]
N-(1-Isobutyl-6-methoxy-1H-pyrazolo[3,4-b]quinolin-3-yl)butanamide [ACD/IUPAC Name]
714944-27-1 [RN]
C19H24N4O2
N-(1-Isobutyl-6-methoxy-1,2-dihydro-pyrazolo[3,4-b]quinolin-3-ylidene)-butyramide
N-[(3Z)-6-methoxy-1-(2-methylpropyl)-1,2-dihydro-3H-pyrazolo[3,4-b]quinolin-3-ylidene]butanamide
N-[6-methoxy-1-(2-methylpropyl)pyrazolo[3,4-b]quinolin-3-yl]butanamide

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

ZINC05576633 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 575.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.1±3.0 kJ/mol
Flash Point: 301.6±28.7 °C
Index of Refraction: 1.615
Molar Refractivity: 97.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 627.31
ACD/KOC (pH 5.5): 3495.94
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 629.69
ACD/KOC (pH 7.4): 3509.21
Polar Surface Area: 69 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 42.9±7.0 dyne/cm
Molar Volume: 278.1±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-011  (Modified Grain method)
    Subcooled liquid VP: 3.41E-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):  0.562
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  95.978 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]:  1.738E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -13.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9275
   Biowin2 (Non-Linear Model)     :   0.9575
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3345  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6391  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1533
   Biowin6 (MITI Non-Linear Model):   0.0340
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3417
 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):  4.55E-007 Pa (3.41E-009 mm Hg)
  Log Koa (Koawin est  ): 17.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.6 
       Octanol/air (Koa) model:  6.93E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.6503 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.485 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.898E+004
      Log Koc:  4.591 

 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 = 1.996 (BCF = 99.05)
       log Kow used: 3.50 (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:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       8.03e-007       4.97         1000       
   Water     11.6            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.841           8.1e+003     0          
     Persistence Time: 1.84e+003 hr




                    

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