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

N-(1,3-Benzodioxol-5-ylmethyl)-N-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 ID10964336

More details:

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

1-Imidazolidineacetamide, N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-methyl-2,5-dioxo-4-[3-(1H-tetrazol-1-yl)phenyl]- [ACD/Index Name]
N-(1,3-Benzodioxol-5-ylmethyl)-N-ethyl-2-{4-methyl-2,5-dioxo-4-[3-(1H-tetrazol-1-yl)phenyl]-1-imidazolidinyl}acetamid [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylmethyl)-N-ethyl-2-{4-methyl-2,5-dioxo-4-[3-(1H-tetrazol-1-yl)phenyl]-1-imidazolidinyl}acetamide [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-ylméthyl)-N-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, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.714
Molar Refractivity: 125.4±0.5 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 1.41
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 3.97
ACD/KOC (pH 5.5): 92.28
ACD/LogD (pH 7.4): 0.50
ACD/BCF (pH 7.4): 1.01
ACD/KOC (pH 7.4): 23.54
Polar Surface Area: 132 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 64.4±7.0 dyne/cm
Molar Volume: 319.5±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) =  -0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  734.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  322.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.85E-018  (Modified Grain method)
    Subcooled liquid VP: 1.99E-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):  8.841
       log Kow used: -0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  100.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.302E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.44  (KowWin est)
  Log Kaw used:  -23.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.610
      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)    :  -0.1910
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1432
 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):  2.65E-012 Pa (1.99E-014 mm Hg)
  Log Koa (Koawin est  ): 22.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E+006 
       Octanol/air (Koa) model:  1E+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 =  37.9791 E-12 cm3/molecule-sec
      Half-Life =     0.282 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.380 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    :  3.722E+004
      Log Koc:  4.571 

 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: -0.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.875E+021  hours   (2.448E+020 days)
    Half-Life from Model Lake : 6.409E+022  hours   (2.67E+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       2.97e-010       6.76         1000       
   Water     49.2            1.44e+003    1000       
   Soil      50.7            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.17e+003 hr

Click to predict properties on the Chemicalize site


Advertisement