ChemSpider 2D Image | 1-Methyl-3-{2-oxo-2-[4-(2-pyridinyl)-1-piperazinyl]ethyl}-1,3-diazaspiro[4.5]decane-2,4-dione | C20H27N5O3

1-Methyl-3-{2-oxo-2-[4-(2-pyridinyl)-1-piperazinyl]ethyl}-1,3-diazaspiro[4.5]decane-2,4-dione

  • Molecular FormulaC20H27N5O3
  • Average mass385.460 Da
  • Monoisotopic mass385.211395 Da
  • ChemSpider ID16918215

More details:






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

1,3-Diazaspiro[4.5]decane-2,4-dione, 1-methyl-3-[2-oxo-2-[4-(2-pyridinyl)-1-piperazinyl]ethyl]- [ACD/Index Name]
1-Methyl-3-{2-oxo-2-[4-(2-pyridinyl)-1-piperazinyl]ethyl}-1,3-diazaspiro[4.5]decan-2,4-dion [German] [ACD/IUPAC Name]
1-Methyl-3-{2-oxo-2-[4-(2-pyridinyl)-1-piperazinyl]ethyl}-1,3-diazaspiro[4.5]decane-2,4-dione [ACD/IUPAC Name]
1-Méthyl-3-{2-oxo-2-[4-(2-pyridinyl)-1-pipérazinyl]éthyl}-1,3-diazaspiro[4.5]décane-2,4-dione [French] [ACD/IUPAC Name]
1060818-77-0 [RN]
1-methyl-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
1-methyl-3-{2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}-1,3-diazaspiro[4.5]decane-2,4-dione
AGN-PC-01PVX1
AKOS022111331
C20H27N5O3
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 591.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.2±3.0 kJ/mol
Flash Point: 311.4±32.9 °C
Index of Refraction: 1.638
Molar Refractivity: 103.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.49
ACD/LogD (pH 5.5): -1.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.47
Polar Surface Area: 77 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 68.0±5.0 dyne/cm
Molar Volume: 288.7±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.84E-013  (Modified Grain method)
    Subcooled liquid VP: 1.25E-010 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):  65.02
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6556.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.995E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -17.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.196
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2304
   Biowin2 (Non-Linear Model)     :   0.0047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6120  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0368  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0985
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0152
 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):  1.67E-008 Pa (1.25E-010 mm Hg)
  Log Koa (Koawin est  ): 19.196
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  180 
       Octanol/air (Koa) model:  3.85E+006 
   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 =  92.2279 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.392 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    :  845
      Log Koc:  2.927 

 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 = 0.889 (BCF = 7.751)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.422E+015  hours   (2.676E+014 days)
    Half-Life from Model Lake : 7.006E+016  hours   (2.919E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       9.53e-009       2.78         1000       
   Water     21.7            4.32e+003    1000       
   Soil      78.2            8.64e+003    1000       
   Sediment  0.0952          3.89e+004    0          
     Persistence Time: 3.18e+003 hr




                    

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