ChemSpider 2D Image | 2-{4-Methyl-2,5-dioxo-4-[3-(1H-tetrazol-1-yl)phenyl]-1-imidazolidinyl}-N-[4-(4-methyl-1-piperidinyl)phenyl]acetamide | C25H28N8O3

2-{4-Methyl-2,5-dioxo-4-[3-(1H-tetrazol-1-yl)phenyl]-1-imidazolidinyl}-N-[4-(4-methyl-1-piperidinyl)phenyl]acetamide

  • Molecular FormulaC25H28N8O3
  • Average mass488.542 Da
  • Monoisotopic mass488.228424 Da
  • ChemSpider ID11087021

More details:

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

1-Imidazolidineacetamide, 4-methyl-N-[4-(4-methyl-1-piperidinyl)phenyl]-2,5-dioxo-4-[3-(1H-tetrazol-1-yl)phenyl]- [ACD/Index Name]
2-{4-Methyl-2,5-dioxo-4-[3-(1H-tetrazol-1-yl)phenyl]-1-imidazolidinyl}-N-[4-(4-methyl-1-piperidinyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-{4-Methyl-2,5-dioxo-4-[3-(1H-tetrazol-1-yl)phenyl]-1-imidazolidinyl}-N-[4-(4-methyl-1-piperidinyl)phenyl]acetamide [ACD/IUPAC Name]
2-{4-Méthyl-2,5-dioxo-4-[3-(1H-tétrazol-1-yl)phényl]-1-imidazolidinyl}-N-[4-(4-méthyl-1-pipéridinyl)phényl]acétamide [French] [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: 1.715
Molar Refractivity: 134.9±0.5 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 3.54
ACD/KOC (pH 5.5): 63.59
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 3.56
ACD/KOC (pH 7.4): 63.99
Polar Surface Area: 125 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 62.1±7.0 dyne/cm
Molar Volume: 343.3±7.0 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) =  1.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  796.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.81E-020  (Modified Grain method)
    Subcooled liquid VP: 4E-016 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):  38.81
       log Kow used: 1.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9558 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.54E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.294E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (KowWin est)
  Log Kaw used:  -21.645  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.215
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3359
   Biowin2 (Non-Linear Model)     :   0.0056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5984  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9069  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4163
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5735
 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):  5.33E-014 Pa (4E-016 mm Hg)
  Log Koa (Koawin est  ): 23.215
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.62E+007 
       Octanol/air (Koa) model:  4.03E+010 
   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 = 116.9272 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.098 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    :  1.047E+006
      Log Koc:  6.020 

 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 = 0.508 (BCF = 3.218)
       log Kow used: 1.57 (estimated)

 Volatilization from Water:
    Henry LC:  5.54E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.336E+020  hours   (9.733E+018 days)
    Half-Life from Model Lake : 2.548E+021  hours   (1.062E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       2.47e-007       2.2          1000       
   Water     35.5            4.32e+003    1000       
   Soil      64.4            8.64e+003    1000       
   Sediment  0.0969          3.89e+004    0          
     Persistence Time: 2.16e+003 hr

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