ChemSpider 2D Image | N-Benzyl-2-[4-(4-cyano-1-propyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-1-piperazinyl]acetamide | C25H31N5O

N-Benzyl-2-[4-(4-cyano-1-propyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-1-piperazinyl]acetamide

  • Molecular FormulaC25H31N5O
  • Average mass417.547 Da
  • Monoisotopic mass417.252869 Da
  • ChemSpider ID6374512

More details:

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

1-Piperazineacetamide, 4-(4-cyano-6,7-dihydro-1-propyl-5H-cyclopenta[c]pyridin-3-yl)-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-2-[4-(4-cyan-1-propyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-1-piperazinyl]acetamid [German] [ACD/IUPAC Name]
N-Benzyl-2-[4-(4-cyano-1-propyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-1-piperazinyl]acetamide [ACD/IUPAC Name]
N-Benzyl-2-[4-(4-cyano-1-propyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-1-pipérazinyl]acétamide [French] [ACD/IUPAC Name]
903191-05-9 [RN]
AC1OYZP6
AGN-PC-0M7RSD
AKOS005543349
MCULE-1810688673
MolPort-002-669-571
More...

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 674.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.1±3.0 kJ/mol
    Flash Point: 361.8±31.5 °C
    Index of Refraction: 1.627
    Molar Refractivity: 121.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.43
    ACD/LogD (pH 5.5): 4.30
    ACD/BCF (pH 5.5): 1068.72
    ACD/KOC (pH 5.5): 5046.65
    ACD/LogD (pH 7.4): 4.32
    ACD/BCF (pH 7.4): 1127.16
    ACD/KOC (pH 7.4): 5322.63
    Polar Surface Area: 72 Å2
    Polarizability: 48.1±0.5 10-24cm3
    Surface Tension: 62.6±5.0 dyne/cm
    Molar Volume: 342.5±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.07E-014  (Modified Grain method)
    Subcooled liquid VP: 3.82E-011 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):  0.2555
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  790.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.950E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -17.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.359
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7929
   Biowin2 (Non-Linear Model)     :   0.8654
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2135  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5901  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5188
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4998
 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):  5.09E-009 Pa (3.82E-011 mm Hg)
  Log Koa (Koawin est  ): 21.359
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  589 
       Octanol/air (Koa) model:  5.61E+008 
   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 = 171.2035 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.750 Hrs
   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    :  4.411E+005
      Log Koc:  5.645 

 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 = 2.640 (BCF = 436.7)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.113E+015  hours   (2.13E+014 days)
    Half-Life from Model Lake : 5.578E+016  hours   (2.324E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       1.61e-008       1.5          1000       
   Water     3.73            4.32e+003    1000       
   Soil      92.4            8.64e+003    1000       
   Sediment  3.84            3.89e+004    0          
     Persistence Time: 8.41e+003 hr

    Click to predict properties on the Chemicalize site


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