ChemSpider 2D Image | 3-Propyl-1H-pyrazolo(2,3-b)isoquinolin-9-one | C14H14N2O

3-Propyl-1H-pyrazolo(2,3-b)isoquinolin-9-one

  • Molecular FormulaC14H14N2O
  • Average mass226.274 Da
  • Monoisotopic mass226.110611 Da
  • ChemSpider ID117182

More details:

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

3-Propyl-1H-pyrazolo(2,3-b)isoquinolin-9-one
3-Propylpyrazolo[1,5-b]isochinolin-9(1H)-on [German] [ACD/IUPAC Name]
3-Propylpyrazolo[1,5-b]isoquinoléin-9(1H)-one [French] [ACD/IUPAC Name]
3-Propylpyrazolo[1,5-b]isoquinolin-9(1H)-one [ACD/IUPAC Name]
Pyrazolo(1,5-b)isoquinolin-9(1H)-one, 3-propyl-
Pyrazolo[1,5-b]isoquinolin-9(1H)-one, 3-propyl- [ACD/Index Name]
146426-36-0 [RN]
1H-INDOLE,3-(2-PROPYL-5-OXAZOLYL)-
3-PROPYL-1H,9H-PYRAZOLO[1,5-B]ISOQUINOLIN-9-ONE
3-PROPYL-1H-PYRAZOLO[1,5-B]ISOQUINOLIN-9-ONE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 390.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 189.9±28.7 °C
Index of Refraction: 1.658
Molar Refractivity: 66.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 38.15
ACD/KOC (pH 5.5): 471.57
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 38.17
ACD/KOC (pH 7.4): 471.90
Polar Surface Area: 32 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 54.0±5.0 dyne/cm
Molar Volume: 181.1±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.55E-007  (Modified Grain method)
    Subcooled liquid VP: 1.16E-005 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):  184.8
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4287.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.331E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -8.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.424
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6398
   Biowin2 (Non-Linear Model)     :   0.4491
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6991  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5213  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1895
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2797
 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):  0.00155 Pa (1.16E-005 mm Hg)
  Log Koa (Koawin est  ): 11.424
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00194 
       Octanol/air (Koa) model:  0.0652 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0655 
       Mackay model           :  0.134 
       Octanol/air (Koa) model:  0.839 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.7360 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.770 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.180000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.120 Min
   Fraction sorbed to airborne particulates (phi): 0.0999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3918
      Log Koc:  3.593 

 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 = 1.317 (BCF = 20.73)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.84E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.294E+007  hours   (9.556E+005 days)
    Half-Life from Model Lake : 2.502E+008  hours   (1.043E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       0.000331        0.339        1000       
   Water     15.1            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  0.155           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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