ChemSpider 2D Image | N-[1-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethyl]-2-{4-methyl-2,5-dioxo-4-[3-(1H-tetrazol-1-yl)phenyl]-1-imidazolidinyl}acetamide | C23H23N7O5

N-[1-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethyl]-2-{4-methyl-2,5-dioxo-4-[3-(1H-tetrazol-1-yl)phenyl]-1-imidazolidinyl}acetamide

  • Molecular FormulaC23H23N7O5
  • Average mass477.473 Da
  • Monoisotopic mass477.176056 Da
  • ChemSpider ID11136225

More details:






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

1-Imidazolidineacetamide, N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methyl-2,5-dioxo-4-[3-(1H-tetrazol-1-yl)phenyl]- [ACD/Index Name]
N-[1-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethyl]-2-{4-methyl-2,5-dioxo-4-[3-(1H-tetrazol-1-yl)phenyl]-1-imidazolidinyl}acetamid [German] [ACD/IUPAC Name]
N-[1-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethyl]-2-{4-methyl-2,5-dioxo-4-[3-(1H-tetrazol-1-yl)phenyl]-1-imidazolidinyl}acetamide [ACD/IUPAC Name]
N-[1-(2,3-Dihydro-1,4-benzodioxin-6-yl)éthyl]-2-{4-méthyl-2,5-dioxo-4-[3-(1H-tétrazol-1-yl)phényl]-1-imidazolidinyl}acétamide [French] [ACD/IUPAC Name]

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: 1.725
Molar Refractivity: 124.5±0.5 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 0.74
ACD/LogD (pH 5.5): 0.53
ACD/BCF (pH 5.5): 1.47
ACD/KOC (pH 5.5): 45.46
ACD/LogD (pH 7.4): 0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.65
Polar Surface Area: 141 Å2
Polarizability: 49.3±0.5 10-24cm3
Surface Tension: 65.2±7.0 dyne/cm
Molar Volume: 313.4±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) =  -0.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  768.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  338.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.33E-019  (Modified Grain method)
    Subcooled liquid VP: 2.29E-015 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):  15.86
       log Kow used: -0.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1362.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.513E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.74  (KowWin est)
  Log Kaw used:  -23.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3305
   Biowin2 (Non-Linear Model)     :   0.0180
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8086  (months      )
   Biowin4 (Primary Survey Model) :   3.2768  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1747
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2488
 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):  3.05E-013 Pa (2.29E-015 mm Hg)
  Log Koa (Koawin est  ): 22.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.83E+006 
       Octanol/air (Koa) model:  8.28E+009 
   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 =  40.6021 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.161 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    :  4.729E+004
      Log Koc:  4.675 

 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: -0.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.702E+021  hours   (4.043E+020 days)
    Half-Life from Model Lake : 1.058E+023  hours   (4.41E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.74e-009       6.32         1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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