ChemSpider 2D Image | 2-{2-[4-(4,5-Dimethoxy-2-methylbenzyl)-1-piperazinyl]-2-oxoethyl}-2-azaspiro[4.4]nonane-1,3-dione | C24H33N3O5

2-{2-[4-(4,5-Dimethoxy-2-methylbenzyl)-1-piperazinyl]-2-oxoethyl}-2-azaspiro[4.4]nonane-1,3-dione

  • Molecular FormulaC24H33N3O5
  • Average mass443.536 Da
  • Monoisotopic mass443.242035 Da
  • ChemSpider ID11121911

More details:

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

2-{2-[4-(4,5-Dimethoxy-2-methylbenzyl)-1-piperazinyl]-2-oxoethyl}-2-azaspiro[4.4]nonan-1,3-dion [German] [ACD/IUPAC Name]
2-{2-[4-(4,5-Dimethoxy-2-methylbenzyl)-1-piperazinyl]-2-oxoethyl}-2-azaspiro[4.4]nonane-1,3-dione [ACD/IUPAC Name]
2-{2-[4-(4,5-Diméthoxy-2-méthylbenzyl)-1-pipérazinyl]-2-oxoéthyl}-2-azaspiro[4.4]nonane-1,3-dione [French] [ACD/IUPAC Name]
2-Azaspiro[4.4]nonane-1,3-dione, 2-[2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-piperazinyl]-2-oxoethyl]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 655.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.6±3.0 kJ/mol
Flash Point: 350.3±31.5 °C
Index of Refraction: 1.601
Molar Refractivity: 119.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 3.21
ACD/KOC (pH 5.5): 61.96
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.85
ACD/KOC (pH 7.4): 151.33
Polar Surface Area: 79 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 58.2±5.0 dyne/cm
Molar Volume: 348.5±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.89E-015  (Modified Grain method)
    Subcooled liquid VP: 4.62E-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):  34.1
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1078.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.179E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -17.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6758
   Biowin2 (Non-Linear Model)     :   0.6293
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5068  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0575  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1224
   Biowin6 (MITI Non-Linear Model):   0.0152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5681
 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):  6.16E-010 Pa (4.62E-012 mm Hg)
  Log Koa (Koawin est  ): 19.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.87E+003 
       Octanol/air (Koa) model:  5.55E+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 = 208.5955 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.615 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    :  1.376E+005
      Log Koc:  5.138 

 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 = 0.816 (BCF = 6.543)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.221E+016  hours   (5.087E+014 days)
    Half-Life from Model Lake : 1.332E+017  hours   (5.549E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       1.82e-007       1.23         1000       
   Water     24.2            4.32e+003    1000       
   Soil      75.7            8.64e+003    1000       
   Sediment  0.0946          3.89e+004    0          
     Persistence Time: 2.93e+003 hr

Click to predict properties on the Chemicalize site


Advertisement