ChemSpider 2D Image | 9-Benzyl-2-(4-ethyl-1-piperazinyl)-4-oxo-1,3,9-triazaspiro[5.5]undec-1-ene-5-carbonitrile | C22H30N6O

9-Benzyl-2-(4-ethyl-1-piperazinyl)-4-oxo-1,3,9-triazaspiro[5.5]undec-1-ene-5-carbonitrile

  • Molecular FormulaC22H30N6O
  • Average mass394.513 Da
  • Monoisotopic mass394.248108 Da
  • ChemSpider ID17586526

More details:

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

1,3,9-Triazaspiro[5.5]undec-1-ene-5-carbonitrile, 2-(4-ethyl-1-piperazinyl)-4-oxo-9-(phenylmethyl)- [ACD/Index Name]
1,3,9-triazaspiro[5.5]undec-2-ene-5-carbonitrile, 2-(4-ethyl-1-piperazinyl)-4-oxo-9-(phenylmethyl)-
1,3,9-triazaspiro[5.5]undeca-1,3-diene-5-carbonitrile, 2-(4-ethyl-1-piperazinyl)-4-hydroxy-9-(phenylmethyl)-
9-Benzyl-2-(4-ethyl-1-piperazinyl)-4-oxo-1,3,9-triazaspiro[5.5]undec-1-en-5-carbonitril [German] [ACD/IUPAC Name]
9-Benzyl-2-(4-ethyl-1-piperazinyl)-4-oxo-1,3,9-triazaspiro[5.5]undec-1-ene-5-carbonitrile [ACD/IUPAC Name]
9-Benzyl-2-(4-éthyl-1-pipérazinyl)-4-oxo-1,3,9-triazaspiro[5.5]undéc-1-ène-5-carbonitrile [French] [ACD/IUPAC Name]
9-benzyl-2-(4-ethylpiperazin-1-yl)-4-oxo-1,3,9-triazaspiro[5.5]undec-2-ene-5-carbonitrile
5(6H)-Quinazolinone, 7-(2-furanyl)-7,8-dihydro-4-methyl-2-(4-methyl-1-piperidinyl)- [ACD/Index Name]
7-(2-Furyl)-4-methyl-2-(4-methylpiperidin-1-yl)-7,8-dihydroquinazolin-5(6H)-one
941236-40-4 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.655
    Molar Refractivity: 114.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.36
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area: 75 Å2
    Polarizability: 45.5±0.5 10-24cm3
    Surface Tension: 53.6±7.0 dyne/cm
    Molar Volume: 312.9±7.0 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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  662.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-015  (Modified Grain method)
    Subcooled liquid VP: 1.63E-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):  7.561
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.325E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -22.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6105
   Biowin2 (Non-Linear Model)     :   0.5919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4910  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6942  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1599
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.4563
 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):  2.17E-010 Pa (1.63E-012 mm Hg)
  Log Koa (Koawin est  ): 24.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38E+004 
       Octanol/air (Koa) model:  1.55E+012 
   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 = 293.1550 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.270 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    :  2.3E+005
      Log Koc:  5.362 

 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 = 1.443 (BCF = 27.71)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.991E+020  hours   (2.08E+019 days)
    Half-Life from Model Lake : 5.445E+021  hours   (2.269E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       6.35e-012       0.876        1000       
   Water     8.64            4.32e+003    1000       
   Soil      91.2            8.64e+003    1000       
   Sediment  0.142           3.89e+004    0          
     Persistence Time: 5.76e+003 hr

    Click to predict properties on the Chemicalize site


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