ChemSpider 2D Image | 2-[(4-Acetamidophenyl)amino]-2-oxoethyl (4,4-dimethyl-2,5-dioxo-1-imidazolidinyl)acetate | C17H20N4O6

2-[(4-Acetamidophenyl)amino]-2-oxoethyl (4,4-dimethyl-2,5-dioxo-1-imidazolidinyl)acetate

  • Molecular FormulaC17H20N4O6
  • Average mass376.364 Da
  • Monoisotopic mass376.138275 Da
  • ChemSpider ID4033244

More details:






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

(4,4-Diméthyl-2,5-dioxo-1-imidazolidinyl)acétate de 2-[(4-acétamidophényl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
1-Imidazolidineacetic acid, 4,4-dimethyl-2,5-dioxo-, 2-[[4-(acetylamino)phenyl]amino]-2-oxoethyl ester [ACD/Index Name]
2-[(4-Acetamidophenyl)amino]-2-oxoethyl (4,4-dimethyl-2,5-dioxo-1-imidazolidinyl)acetate [ACD/IUPAC Name]
2-[(4-Acetamidophenyl)amino]-2-oxoethyl-(4,4-dimethyl-2,5-dioxo-1-imidazolidinyl)acetat [German] [ACD/IUPAC Name]

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

ZINC06596430 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.600
Molar Refractivity: 94.2±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -0.38
ACD/LogD (pH 5.5): -0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.89
ACD/LogD (pH 7.4): -0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.65
Polar Surface Area: 134 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 60.1±3.0 dyne/cm
Molar Volume: 275.3±3.0 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) =  -0.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  706.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  309.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.32E-017  (Modified Grain method)
    Subcooled liquid VP: 1.12E-013 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):  279.7
       log Kow used: -0.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  143.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.296E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.15  (KowWin est)
  Log Kaw used:  -20.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.946
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9789
   Biowin2 (Non-Linear Model)     :   0.9955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1871  (months      )
   Biowin4 (Primary Survey Model) :   3.7911  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3900
   Biowin6 (MITI Non-Linear Model):   0.0891
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0305
 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):  1.49E-011 Pa (1.12E-013 mm Hg)
  Log Koa (Koawin est  ): 19.946
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E+005 
       Octanol/air (Koa) model:  2.17E+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 =  11.9660 E-12 cm3/molecule-sec
      Half-Life =     0.894 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.726 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    :  271.4
      Log Koc:  2.434 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.795E+018  hours   (2.415E+017 days)
    Half-Life from Model Lake : 6.322E+019  hours   (2.634E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.33e-008       21.5         1000       
   Water     49              1.44e+003    1000       
   Soil      50.9            2.88e+003    1000       
   Sediment  0.0959          1.3e+004     0          
     Persistence Time: 1.18e+003 hr




                    

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