ChemSpider 2D Image | 1-Oxo-1-(2-oxo-1-imidazolidinyl)-2-propanyl (1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]dec-3-yl)acetate | C17H24N4O6

1-Oxo-1-(2-oxo-1-imidazolidinyl)-2-propanyl (1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]dec-3-yl)acetate

  • Molecular FormulaC17H24N4O6
  • Average mass380.396 Da
  • Monoisotopic mass380.169586 Da
  • ChemSpider ID10993080

More details:

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

(1-Méthyl-2,4-dioxo-1,3-diazaspiro[4.5]déc-3-yl)acétate de 1-oxo-1-(2-oxo-1-imidazolidinyl)-2-propanyle [French] [ACD/IUPAC Name]
1,3-Diazaspiro[4.5]decane-3-acetic acid, 1-methyl-2,4-dioxo-, 1-methyl-2-oxo-2-(2-oxo-1-imidazolidinyl)ethyl ester [ACD/Index Name]
1-Oxo-1-(2-oxo-1-imidazolidinyl)-2-propanyl (1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]dec-3-yl)acetate [ACD/IUPAC Name]
1-Oxo-1-(2-oxo-1-imidazolidinyl)-2-propanyl-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]dec-3-yl)acetat [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.597
Molar Refractivity: 92.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -0.73
ACD/LogD (pH 5.5): -0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 23.61
ACD/LogD (pH 7.4): -0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 23.61
Polar Surface Area: 116 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 65.4±5.0 dyne/cm
Molar Volume: 270.9±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-014  (Modified Grain method)
    Subcooled liquid VP: 9.69E-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):  53.89
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8656 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.579E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -18.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5567
   Biowin2 (Non-Linear Model)     :   0.4908
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2866  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3744  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1294
   Biowin6 (MITI Non-Linear Model):   0.0269
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4654
 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):  1.29E-009 Pa (9.69E-012 mm Hg)
  Log Koa (Koawin est  ): 20.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32E+003 
       Octanol/air (Koa) model:  7.87E+007 
   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 =  27.8321 E-12 cm3/molecule-sec
      Half-Life =     0.384 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.612 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    :  20.98
      Log Koc:  1.322 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.315E-001  L/mol-sec
  Kb Half-Life at pH 8:      18.590  days   
  Kb Half-Life at pH 7:     185.901  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.991 (BCF = 9.793)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.437E+016  hours   (3.932E+015 days)
    Half-Life from Model Lake :  1.03E+018  hours   (4.29E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       1.94e-008       9.22         1000       
   Water     19.7            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  0.0988          8.1e+003     0          
     Persistence Time: 1.52e+003 hr

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