ChemSpider 2D Image | 2-(Dicyclohexylamino)-2-oxoethyl (4,4-dimethyl-2,5-dioxo-1-imidazolidinyl)acetate | C21H33N3O5

2-(Dicyclohexylamino)-2-oxoethyl (4,4-dimethyl-2,5-dioxo-1-imidazolidinyl)acetate

  • Molecular FormulaC21H33N3O5
  • Average mass407.504 Da
  • Monoisotopic mass407.242035 Da
  • ChemSpider ID4211032

More details:

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

(4,4-Diméthyl-2,5-dioxo-1-imidazolidinyl)acétate de 2-(dicyclohexylamino)-2-oxoéthyle [French] [ACD/IUPAC Name]
1-Imidazolidineacetic acid, 4,4-dimethyl-2,5-dioxo-, 2-(dicyclohexylamino)-2-oxoethyl ester [ACD/Index Name]
2-(Dicyclohexylamino)-2-oxoethyl (4,4-dimethyl-2,5-dioxo-1-imidazolidinyl)acetate [ACD/IUPAC Name]
2-(Dicyclohexylamino)-2-oxoethyl-(4,4-dimethyl-2,5-dioxo-1-imidazolidinyl)acetat [German] [ACD/IUPAC Name]
731001-03-9 [RN]
WAY-619301

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.554
Molar Refractivity: 106.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 118.28
ACD/KOC (pH 5.5): 1059.48
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 99.22
ACD/KOC (pH 7.4): 888.77
Polar Surface Area: 96 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 52.7±5.0 dyne/cm
Molar Volume: 332.9±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.42E-014  (Modified Grain method)
    Subcooled liquid VP: 3.59E-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):  1.899
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.587 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.94E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.377E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -12.695  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7539
   Biowin2 (Non-Linear Model)     :   0.9063
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1725  (months      )
   Biowin4 (Primary Survey Model) :   3.5407  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3596
   Biowin6 (MITI Non-Linear Model):   0.0756
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1226
 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):  4.79E-009 Pa (3.59E-011 mm Hg)
  Log Koa (Koawin est  ): 16.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  627 
       Octanol/air (Koa) model:  6.1E+003 
   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 =  58.5664 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.192 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    :  162.6
      Log Koc:  2.211 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.411E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.684  days   
  Kb Half-Life at pH 7:      56.844  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.150 (BCF = 141.3)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  4.94E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.393E+011  hours   (9.969E+009 days)
    Half-Life from Model Lake :  2.61E+012  hours   (1.088E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.00105         4.38         1000       
   Water     8.92            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.27            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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