ChemSpider 2D Image | N-(Allylcarbamoyl)-2-(3-isopropyl-2,4,5-trioxo-1-imidazolidinyl)acetamide | C12H16N4O5

N-(Allylcarbamoyl)-2-(3-isopropyl-2,4,5-trioxo-1-imidazolidinyl)acetamide

  • Molecular FormulaC12H16N4O5
  • Average mass296.279 Da
  • Monoisotopic mass296.112061 Da
  • ChemSpider ID5966924

More details:

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

1-Imidazolidineacetamide, 3-(1-methylethyl)-2,4,5-trioxo-N-[(2-propen-1-ylamino)carbonyl]- [ACD/Index Name]
N-(Allylcarbamoyl)-2-(3-isopropyl-2,4,5-trioxo-1-imidazolidinyl)acetamid [German] [ACD/IUPAC Name]
N-(Allylcarbamoyl)-2-(3-isopropyl-2,4,5-trioxo-1-imidazolidinyl)acetamide [ACD/IUPAC Name]
N-(Allylcarbamoyl)-2-(3-isopropyl-2,4,5-trioxo-1-imidazolidinyl)acétamide [French] [ACD/IUPAC Name]

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

ZINC05365474 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.541
Molar Refractivity: 70.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -1.46
ACD/LogD (pH 5.5): -0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.47
ACD/LogD (pH 7.4): -0.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.39
Polar Surface Area: 116 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 53.5±3.0 dyne/cm
Molar Volume: 223.0±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) =  0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.89E-015  (Modified Grain method)
    Subcooled liquid VP: 3.49E-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):  1936
       log Kow used: 0.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  784.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.847E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.96  (KowWin est)
  Log Kaw used:  -19.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.857
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6065
   Biowin2 (Non-Linear Model)     :   0.2317
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5444  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4203  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1018
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3425
 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):  4.65E-010 Pa (3.49E-012 mm Hg)
  Log Koa (Koawin est  ): 20.857
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.45E+003 
       Octanol/air (Koa) model:  1.77E+008 
   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 =  45.2900 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.834 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.251E+018  hours   (1.355E+017 days)
    Half-Life from Model Lake : 3.546E+019  hours   (1.478E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       2.09e-009       4.54         1000       
   Water     41.1            900          1000       
   Soil      58.8            1.8e+003     1000       
   Sediment  0.086           8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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