ChemSpider 2D Image | Quinpirole | C13H21N3

Quinpirole

  • Molecular FormulaC13H21N3
  • Average mass219.326 Da
  • Monoisotopic mass219.173553 Da
  • ChemSpider ID49279
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(4aR,8aR)-5-Propyl-4,4a,5,6,7,8,8a,9-octahydro-1H-pyrazolo[3,4-g]chinolin [German] [ACD/IUPAC Name]
(4aR,8aR)-5-Propyl-4,4a,5,6,7,8,8a,9-octahydro-1H-pyrazolo[3,4-g]quinoléine [French] [ACD/IUPAC Name]
(4aR,8aR)-5-Propyl-4,4a,5,6,7,8,8a,9-octahydro-1H-pyrazolo[3,4-g]quinoline [ACD/IUPAC Name]
1H-Pyrazolo[3,4-g]quinoline, 4,4a,5,6,7,8,8a,9-octahydro-5-propyl-, (4aR,8aR)- [ACD/Index Name]
20OP60125T
2H-Pyrazolo(3,4-g)quinoline, 4,4a,5,6,7,8,8a,9-octahydro-5-propyl-, (4aR,8aR)-rel-
5610
80373-22-4 [RN]
Quinpirol [Spanish] [INN]
Quinpirole [INN] [Wiki]
More...

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

LY 171555 [DBID]
Lopac-Q-102 [DBID]
Lopac-Q-111 [DBID]
LY 156258 [DBID]
NCGC00015866-01 [DBID]
NCGC00015866-02 [DBID]
NCGC00016954-01 [DBID]
NCGC00024974-01 [DBID]
Prestwick0_001093 [DBID]
Prestwick1_001093 [DBID]
More...
  • Miscellaneous
    • Chemical Class:

      A pyrazoloquinoline that is (4a<stereo>R</stereo>,8a<stereo>R</stereo>)-4,4a,5,6,7,8,8a,9-octahydro-1<element>H</element>-pyrazolo[3,4-<ital>g</ital>]quinoline substituted by a propyl group at positi on 5. It acts as a dopamine agonist. ChEBI CHEBI:75401

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

Density: 1.1±0.1 g/cm3
Boiling Point: 383.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.2±3.0 kJ/mol
Flash Point: 186.0±24.6 °C
Index of Refraction: 1.547
Molar Refractivity: 65.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): -0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.22
Polar Surface Area: 32 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 204.9±3.0 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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.99E-006  (Modified Grain method)
    Subcooled liquid VP: 7.59E-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):  4354
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1217.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.970E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -7.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.254
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5472
   Biowin2 (Non-Linear Model)     :   0.2360
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3100  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1062  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0549
   Biowin6 (MITI Non-Linear Model):   0.0309
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8865
 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):  0.0101 Pa (7.59E-005 mm Hg)
  Log Koa (Koawin est  ): 9.254
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000296 
       Octanol/air (Koa) model:  0.000441 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0106 
       Mackay model           :  0.0232 
       Octanol/air (Koa) model:  0.034 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.6977 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.549 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0169 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2996
      Log Koc:  3.477 

 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 = 1.022 (BCF = 10.51)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.659E+005  hours   (1.524E+004 days)
    Half-Life from Model Lake : 3.991E+006  hours   (1.663E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       0.0156          1.1          1000       
   Water     21.1            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.112           8.1e+003     0          
     Persistence Time: 1.29e+003 hr




                    

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