ChemSpider 2D Image | N-(5-Chloro-2-methoxyphenyl)-2-[4-(1H-indol-3-ylmethyl)-2,5-dioxo-1-imidazolidinyl]acetamide | C21H19ClN4O4

N-(5-Chloro-2-methoxyphenyl)-2-[4-(1H-indol-3-ylmethyl)-2,5-dioxo-1-imidazolidinyl]acetamide

  • Molecular FormulaC21H19ClN4O4
  • Average mass426.853 Da
  • Monoisotopic mass426.109497 Da
  • ChemSpider ID3424728

More details:






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

1-Imidazolidineacetamide, N-(5-chloro-2-methoxyphenyl)-4-(1H-indol-3-ylmethyl)-2,5-dioxo- [ACD/Index Name]
N-(5-Chlor-2-methoxyphenyl)-2-[4-(1H-indol-3-ylmethyl)-2,5-dioxo-1-imidazolidinyl]acetamid [German] [ACD/IUPAC Name]
N-(5-Chloro-2-methoxyphenyl)-2-[4-(1H-indol-3-ylmethyl)-2,5-dioxo-1-imidazolidinyl]acetamide [ACD/IUPAC Name]
N-(5-Chloro-2-méthoxyphényl)-2-[4-(1H-indol-3-ylméthyl)-2,5-dioxo-1-imidazolidinyl]acétamide [French] [ACD/IUPAC Name]

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

ZINC03303041 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.691
Molar Refractivity: 112.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 129.34
ACD/KOC (pH 5.5): 1129.39
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 106.56
ACD/KOC (pH 7.4): 930.47
Polar Surface Area: 104 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 68.8±3.0 dyne/cm
Molar Volume: 294.0±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  741.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  325.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.16E-018  (Modified Grain method)
    Subcooled liquid VP: 1.28E-014 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):  75.9
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.066876 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.818E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -18.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7586
   Biowin2 (Non-Linear Model)     :   0.6103
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8621  (months      )
   Biowin4 (Primary Survey Model) :   3.2806  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1574
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8554
 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):  1.71E-012 Pa (1.28E-014 mm Hg)
  Log Koa (Koawin est  ): 20.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E+006 
       Octanol/air (Koa) model:  6.46E+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 = 221.5957 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.579 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    :  1.251E+004
      Log Koc:  4.097 

 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 = 0.597 (BCF = 3.954)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.718E+017  hours   (1.133E+016 days)
    Half-Life from Model Lake : 2.965E+018  hours   (1.236E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       7.01e-006       1.16         1000       
   Water     30.5            1.44e+003    1000       
   Soil      69.4            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.62e+003 hr




                    

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