ChemSpider 2D Image | N-[3-Ethyl-5-(2-{[4-(hexyloxy)phenyl]amino}-2-oxoethyl)-4-oxo-2-thioxo-1-imidazolidinyl]benzamide | C26H32N4O4S

N-[3-Ethyl-5-(2-{[4-(hexyloxy)phenyl]amino}-2-oxoethyl)-4-oxo-2-thioxo-1-imidazolidinyl]benzamide

  • Molecular FormulaC26H32N4O4S
  • Average mass496.622 Da
  • Monoisotopic mass496.214417 Da
  • ChemSpider ID2833306

More details:






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

4-Imidazolidineacetamide, 3-(benzoylamino)-1-ethyl-N-[4-(hexyloxy)phenyl]-5-oxo-2-thioxo- [ACD/Index Name]
N-[3-Ethyl-5-(2-{[4-(hexyloxy)phenyl]amino}-2-oxoethyl)-4-oxo-2-thioxo-1-imidazolidinyl]benzamid [German] [ACD/IUPAC Name]
N-[3-Ethyl-5-(2-{[4-(hexyloxy)phenyl]amino}-2-oxoethyl)-4-oxo-2-thioxo-1-imidazolidinyl]benzamide [ACD/IUPAC Name]
N-[3-Éthyl-5-(2-{[4-(hexyloxy)phényl]amino}-2-oxoéthyl)-4-oxo-2-thioxo-1-imidazolidinyl]benzamide [French] [ACD/IUPAC Name]
956369-48-5 [RN]
N-[3-ETHYL-5-({[4-(HEXYLOXY)PHENYL]CARBAMOYL}METHYL)-4-OXO-2-SULFANYLIDENEIMIDAZOLIDIN-1-YL]BENZAMIDE
N-[3-ethyl-5-(2-{[4-(hexyloxy)phenyl]amino}-2-oxoethyl)-4-oxo-2-thioxoimidazolidin-1-yl]benzamide
N-[3-ETHYL-5-[2-(4-HEXOXYANILINO)-2-OXOETHYL]-4-OXO-2-SULFANYLIDENEIMIDAZOLIDIN-1-YL]BENZAMIDE
N-{3-Ethyl-5-[(4-hexyloxy-phenylcarbamoyl)-methyl]-4-oxo-2-thioxo-imidazolidin-1-yl}-benzamide

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.631
Molar Refractivity: 138.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 3.86
ACD/BCF (pH 5.5): 503.25
ACD/KOC (pH 5.5): 2988.81
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 493.32
ACD/KOC (pH 7.4): 2929.85
Polar Surface Area: 123 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 63.3±5.0 dyne/cm
Molar Volume: 388.8±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  800.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.36E-020  (Modified Grain method)
    Subcooled liquid VP: 3.26E-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):  0.3411
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024622 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.218E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -15.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2998
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2555  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8932  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2567
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0178
 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):  4.35E-014 Pa (3.26E-016 mm Hg)
  Log Koa (Koawin est  ): 19.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.9E+007 
       Octanol/air (Koa) model:  2E+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 =  89.2007 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.439 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    :  1.094E+004
      Log Koc:  4.039 

 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 = 2.315 (BCF = 206.4)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.219E+014  hours   (2.175E+013 days)
    Half-Life from Model Lake : 5.693E+015  hours   (2.372E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       0.0617          2.88         1000       
   Water     14.2            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  2.78            8.1e+003     0          
     Persistence Time: 1.37e+003 hr




                    

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