ChemSpider 2D Image | 1-(5-Oxo-2,3,5,9b-tetrahydro-1H-pyrrolo[2,1-a]isoindol-9-yl)-3-(5-pyrrolidin-2-yl-1H-pyrazol-3-yl)-urea | C19H22N6O2

1-(5-Oxo-2,3,5,9b-tetrahydro-1H-pyrrolo[2,1-a]isoindol-9-yl)-3-(5-pyrrolidin-2-yl-1H-pyrazol-3-yl)-urea

  • Molecular FormulaC19H22N6O2
  • Average mass366.417 Da
  • Monoisotopic mass366.180420 Da
  • ChemSpider ID393357
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

1-(5-Oxo-2,3,5,9b-tetrahydro-1H-pyrrolo[2,1-a]isoindol-9-yl)-3-(5-pyrrolidin-2-yl-1H-pyrazol-3-yl)-urea
1-[(9bS)-5-Oxo-2,3,5,9b-tetrahydro-1H-pyrrolo[2,1-a]isoindol-9-yl]-3-{5-[(2S)-2-pyrrolidinyl]-1H-pyrazol-3-yl}harnstoff [German] [ACD/IUPAC Name]
1-[(9bS)-5-Oxo-2,3,5,9b-tetrahydro-1H-pyrrolo[2,1-a]isoindol-9-yl]-3-{5-[(2S)-2-pyrrolidinyl]-1H-pyrazol-3-yl}urea [ACD/IUPAC Name]
1-[(9bS)-5-Oxo-2,3,5,9b-tétrahydro-1H-pyrrolo[2,1-a]isoindol-9-yl]-3-{5-[(2S)-2-pyrrolidinyl]-1H-pyrazol-3-yl}urée [French] [ACD/IUPAC Name]
Urea, N-[5-[(2S)-2-pyrrolidinyl]-1H-pyrazol-3-yl]-N'-[(9bS)-2,3,5,9b-tetrahydro-5-oxo-1H-pyrrolo[2,1-a]isoindol-9-yl]- [ACD/Index Name]
1-[(9bS)-5-oxo-1H,2H,3H,5H,9bH-benzo[a]pyrrolizin-9-yl]-3-{5-[(2S)-pyrrolidin-2-yl]-1H-pyrazol-3-yl}urea
1-[(9bS)-5-oxo-1H,2H,3H,9bH-benzo[a]pyrrolizin-9-yl]-3-{5-[(2S)-pyrrolidin-2-yl]-1H-pyrazol-3-yl}urea
18393-13-0 [RN]
2PU
3-[(9bS)-5-oxo-1H,2H,3H,5H,9bH-benzo[a]pyrrolizin-9-yl]-1-{5-[(2S)-pyrrolidin-2-yl]-1H-pyrazol-3-yl}urea
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 528.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 273.2±30.1 °C
Index of Refraction: 1.707
Molar Refractivity: 98.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.41
ACD/LogD (pH 5.5): -2.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 102 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 81.3±5.0 dyne/cm
Molar Volume: 252.6±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) =  0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-014  (Modified Grain method)
    Subcooled liquid VP: 9.4E-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):  1872
       log Kow used: 0.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  173.04 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.32E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.224E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.49  (KowWin est)
  Log Kaw used:  -21.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.958
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9371
   Biowin2 (Non-Linear Model)     :   0.8329
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3596  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5678  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0863
   Biowin6 (MITI Non-Linear Model):   0.0065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5901
 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):  1.25E-009 Pa (9.4E-012 mm Hg)
  Log Koa (Koawin est  ): 21.958
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.39E+003 
       Octanol/air (Koa) model:  2.23E+009 
   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 = 300.6796 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.612 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    :  1918
      Log Koc:  3.283 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.49 (estimated)

 Volatilization from Water:
    Henry LC:  8.32E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.347E+020  hours   (5.613E+018 days)
    Half-Life from Model Lake :  1.47E+021  hours   (6.123E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.09e-011       0.854        1000       
   Water     44.4            900          1000       
   Soil      55.5            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 1e+003 hr




                    

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