ChemSpider 2D Image | 2-[1-Ethyl-3-(2-furylmethyl)-5-oxo-2-thioxo-4-imidazolidinyl]-N-(4-methoxyphenyl)acetamide | C19H21N3O4S

2-[1-Ethyl-3-(2-furylmethyl)-5-oxo-2-thioxo-4-imidazolidinyl]-N-(4-methoxyphenyl)acetamide

  • Molecular FormulaC19H21N3O4S
  • Average mass387.453 Da
  • Monoisotopic mass387.125275 Da
  • ChemSpider ID2224514

More details:

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

2-(1-Ethyl-3-furan-2-ylmethyl-5-oxo-2-thioxo-imidazolidin-4-yl)-N-(4-methoxy-phenyl)-acetamide
2-[1-Ethyl-3-(2-furylmethyl)-5-oxo-2-thioxo-4-imidazolidinyl]-N-(4-methoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-[1-Ethyl-3-(2-furylmethyl)-5-oxo-2-thioxo-4-imidazolidinyl]-N-(4-methoxyphenyl)acetamide [ACD/IUPAC Name]
2-[1-Éthyl-3-(2-furylméthyl)-5-oxo-2-thioxo-4-imidazolidinyl]-N-(4-méthoxyphényl)acétamide [French] [ACD/IUPAC Name]
2-[1-Ethyl-3-(2-furylmethyl)-5-oxo-2-thioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
4-Imidazolidineacetamide, 1-ethyl-3-(2-furanylmethyl)-N-(4-methoxyphenyl)-5-oxo-2-thioxo- [ACD/Index Name]
1008688-75-2 [RN]
2-[1-ethyl-3-(furan-2-ylmethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
2-[1-ethyl-3-(furan-2-ylmethyl)-5-oxo-2-thioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
2-{1-ETHYL-3-[(FURAN-2-YL)METHYL]-5-OXO-2-SULFANYLIDENEIMIDAZOLIDIN-4-YL}-N-(4-METHOXYPHENYL)ACETAMIDE

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

BAS 02249300 [DBID]
MLS000567545 [DBID]
SMR000177502 [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: 1.647
    Molar Refractivity: 104.1±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.78
    ACD/LogD (pH 5.5): 1.71
    ACD/BCF (pH 5.5): 11.83
    ACD/KOC (pH 5.5): 204.00
    ACD/LogD (pH 7.4): 1.71
    ACD/BCF (pH 7.4): 11.83
    ACD/KOC (pH 7.4): 204.02
    Polar Surface Area: 107 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 66.6±5.0 dyne/cm
    Molar Volume: 286.4±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-014  (Modified Grain method)
    Subcooled liquid VP: 1.57E-011 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):  37.75
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3459 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.146E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -11.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.116
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3254
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1222  (months      )
   Biowin4 (Primary Survey Model) :   3.9821  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2485
   Biowin6 (MITI Non-Linear Model):   0.0394
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4326
 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):  2.09E-009 Pa (1.57E-011 mm Hg)
  Log Koa (Koawin est  ): 14.116
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E+003 
       Octanol/air (Koa) model:  32.1 
   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 = 242.9046 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.528 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1085
      Log Koc:  3.036 

 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 = 1.091 (BCF = 12.34)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  4E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.881E+010  hours   (1.2E+009 days)
    Half-Life from Model Lake : 3.143E+011  hours   (1.31E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       0.0154          1.06         1000       
   Water     19.4            1.44e+003    1000       
   Soil      80.5            2.88e+003    1000       
   Sediment  0.123           1.3e+004     0          
     Persistence Time: 1.71e+003 hr

    Click to predict properties on the Chemicalize site


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