ChemSpider 2D Image | 2-[3-(1,3-Benzodioxol-5-ylmethyl)-1-methyl-5-oxo-2-thioxo-4-imidazolidinyl]-N-(4-methoxyphenyl)acetamide | C21H21N3O5S

2-[3-(1,3-Benzodioxol-5-ylmethyl)-1-methyl-5-oxo-2-thioxo-4-imidazolidinyl]-N-(4-methoxyphenyl)acetamide

  • Molecular FormulaC21H21N3O5S
  • Average mass427.474 Da
  • Monoisotopic mass427.120178 Da
  • ChemSpider ID2393610

More details:

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

2-[3-(1,3-Benzodioxol-5-ylmethyl)-1-methyl-5-oxo-2-thioxo-4-imidazolidinyl]-N-(4-methoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-[3-(1,3-Benzodioxol-5-ylmethyl)-1-methyl-5-oxo-2-thioxo-4-imidazolidinyl]-N-(4-methoxyphenyl)acetamide [ACD/IUPAC Name]
2-[3-(1,3-Benzodioxol-5-ylméthyl)-1-méthyl-5-oxo-2-thioxo-4-imidazolidinyl]-N-(4-méthoxyphényl)acétamide [French] [ACD/IUPAC Name]
2-[3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-oxo-2-thioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
4-Imidazolidineacetamide, 3-(1,3-benzodioxol-5-ylmethyl)-N-(4-methoxyphenyl)-1-methyl-5-oxo-2-thioxo- [ACD/Index Name]
1008487-55-5 [RN]
2-(3-Benzo[1,3]dioxol-5-ylmethyl-1-methyl-5-oxo-2-thioxo-imidazolidin-4-yl)-N-(4-methoxy-phenyl)-acetamide
2-[3-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide

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

BAS 02374366 [DBID]
MLS000590168 [DBID]
SMR000219369 [DBID]

    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: 1.688
    Molar Refractivity: 113.0±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.95
    ACD/LogD (pH 5.5): 1.89
    ACD/BCF (pH 5.5): 16.21
    ACD/KOC (pH 5.5): 255.65
    ACD/LogD (pH 7.4): 1.89
    ACD/BCF (pH 7.4): 16.22
    ACD/KOC (pH 7.4): 255.67
    Polar Surface Area: 112 Å2
    Polarizability: 44.8±0.5 10-24cm3
    Surface Tension: 74.6±5.0 dyne/cm
    Molar Volume: 296.3±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.14E-016  (Modified Grain method)
    Subcooled liquid VP: 7.23E-013 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):  218.4
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.951 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.63E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.839E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -12.638  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.778
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6117
   Biowin2 (Non-Linear Model)     :   0.5991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0164  (months      )
   Biowin4 (Primary Survey Model) :   3.9049  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2017
   Biowin6 (MITI Non-Linear Model):   0.0112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9940
 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):  9.64E-011 Pa (7.23E-013 mm Hg)
  Log Koa (Koawin est  ): 13.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.11E+004 
       Octanol/air (Koa) model:  14.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 412.6047 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.665 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   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    :  11.2
      Log Koc:  1.049 

 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 = 0.180 (BCF = 1.513)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  5.63E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.15E+011  hours   (8.959E+009 days)
    Half-Life from Model Lake : 2.346E+012  hours   (9.773E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.0249          0.511        1000       
   Water     47              1.44e+003    1000       
   Soil      52.9            2.88e+003    1000       
   Sediment  0.104           1.3e+004     0          
     Persistence Time: 859 hr

    Click to predict properties on the Chemicalize site


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