ChemSpider 2D Image | 2-[4-(3-Bromophenyl)-4-methyl-2,5-dioxo-1-imidazolidinyl]-N-isopropylacetamide | C15H18BrN3O3

2-[4-(3-Bromophenyl)-4-methyl-2,5-dioxo-1-imidazolidinyl]-N-isopropylacetamide

  • Molecular FormulaC15H18BrN3O3
  • Average mass368.226 Da
  • Monoisotopic mass367.053131 Da
  • ChemSpider ID3996708

More details:

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

1-Imidazolidineacetamide, 4-(3-bromophenyl)-4-methyl-N-(1-methylethyl)-2,5-dioxo- [ACD/Index Name]
2-[4-(3-Bromophenyl)-4-methyl-2,5-dioxo-1-imidazolidinyl]-N-isopropylacetamide [ACD/IUPAC Name]
2-[4-(3-Bromophényl)-4-méthyl-2,5-dioxo-1-imidazolidinyl]-N-isopropylacétamide [French] [ACD/IUPAC Name]
2-[4-(3-Bromphenyl)-4-methyl-2,5-dioxo-1-imidazolidinyl]-N-isopropylacetamid [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: 1.561
Molar Refractivity: 84.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.54
ACD/KOC (pH 5.5): 223.90
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 6.85
ACD/KOC (pH 7.4): 113.29
Polar Surface Area: 79 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 261.0±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.27E-013  (Modified Grain method)
    Subcooled liquid VP: 1.86E-010 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):  73.44
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.602 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.137E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -13.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4881
   Biowin2 (Non-Linear Model)     :   0.0507
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9831  (months      )
   Biowin4 (Primary Survey Model) :   3.2149  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0105
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8263
 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):  2.48E-008 Pa (1.86E-010 mm Hg)
  Log Koa (Koawin est  ): 15.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  121 
       Octanol/air (Koa) model:  468 
   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 =  21.8952 E-12 cm3/molecule-sec
      Half-Life =     0.489 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.862 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    :  1409
      Log Koc:  3.149 

 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 = 0.937 (BCF = 8.647)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.494E+011  hours   (2.706E+010 days)
    Half-Life from Model Lake : 7.085E+012  hours   (2.952E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       9.5e-005        11.7         1000       
   Water     20.5            1.44e+003    1000       
   Soil      79.4            2.88e+003    1000       
   Sediment  0.0957          1.3e+004     0          
     Persistence Time: 2.02e+003 hr

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