ChemSpider 2D Image | 1-Isobutyl-3-(4-morpholinyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile | C17H23N3O

1-Isobutyl-3-(4-morpholinyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile

  • Molecular FormulaC17H23N3O
  • Average mass285.384 Da
  • Monoisotopic mass285.184113 Da
  • ChemSpider ID575511

More details:






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

1-Isobutyl-3-(4-morpholinyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-4-carbonitril [German] [ACD/IUPAC Name]
1-Isobutyl-3-(4-morpholinyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile [ACD/IUPAC Name]
1-Isobutyl-3-(4-morpholinyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile [French] [ACD/IUPAC Name]
5H-Cyclopenta[c]pyridine-4-carbonitrile, 6,7-dihydro-1-(2-methylpropyl)-3-(4-morpholinyl)- [ACD/Index Name]
1-(2-methylpropyl)-3-(morpholin-4-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
1-(2-methylpropyl)-3-morpholin-4-yl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
1-Isobutyl-3-(morpholin-4-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
1-Isobutyl-3-morpholin-4-yl-6,7-dihydro-5H-[2]pyrindine-4-carbonitrile
799801-83-5 [RN]
C17H23N3O

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

MLS000077902 [DBID]
SMR000042195 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 474.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.8±3.0 kJ/mol
Flash Point: 240.8±28.7 °C
Index of Refraction: 1.574
Molar Refractivity: 81.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 221.40
ACD/KOC (pH 5.5): 1645.96
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 228.35
ACD/KOC (pH 7.4): 1697.62
Polar Surface Area: 49 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 53.3±5.0 dyne/cm
Molar Volume: 247.2±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81E-007  (Modified Grain method)
    Subcooled liquid VP: 7.64E-006 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):  2.079
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1350.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.075E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -9.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.452
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3755
   Biowin2 (Non-Linear Model)     :   0.1236
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7839  (months      )
   Biowin4 (Primary Survey Model) :   2.8487  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3004
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1454
 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):  0.00102 Pa (7.64E-006 mm Hg)
  Log Koa (Koawin est  ): 13.452
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00295 
       Octanol/air (Koa) model:  6.95 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0961 
       Mackay model           :  0.191 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.0020 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.088 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.143 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1087
      Log Koc:  3.036 

 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 = 2.538 (BCF = 344.9)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.22E+007  hours   (3.008E+006 days)
    Half-Life from Model Lake : 7.876E+008  hours   (3.282E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       7.11e-005       2.18         1000       
   Water     8.22            1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  4               1.3e+004     0          
     Persistence Time: 2.97e+003 hr




                    

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