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Search term: MF = 'C_{20}H_{23}N_{3}O_{4}S'
ChemSpider 2D Image | 2-[1-(2-Furylmethyl)-3-isopropyl-5-oxo-2-thioxo-4-imidazolidinyl]-N-(4-methoxyphenyl)acetamide | C20H23N3O4S

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

  • Molecular FormulaC20H23N3O4S
  • Average mass401.479 Da
  • Monoisotopic mass401.140930 Da
  • ChemSpider ID2253774

More details:

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

2-[1-(2-Furylmethyl)-3-isopropyl-5-oxo-2-thioxo-4-imidazolidinyl]-N-(4-methoxyphenyl)acetamid [German] [ACD/IUPAC Name]
2-[1-(2-Furylmethyl)-3-isopropyl-5-oxo-2-thioxo-4-imidazolidinyl]-N-(4-methoxyphenyl)acetamide [ACD/IUPAC Name]
2-[1-(2-Furylméthyl)-3-isopropyl-5-oxo-2-thioxo-4-imidazolidinyl]-N-(4-méthoxyphényl)acétamide [French] [ACD/IUPAC Name]
2-[1-(2-Furylmethyl)-3-isopropyl-5-oxo-2-thioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
4-Imidazolidineacetamide, 1-(2-furanylmethyl)-N-(4-methoxyphenyl)-3-(1-methylethyl)-5-oxo-2-thioxo- [ACD/Index Name]
2-[1-(2-furylmethyl)-3-(methylethyl)-5-oxo-2-thioxo(1,3-diazolidin-4-yl)]-N-(4-methoxyphenyl)acetamide
2-[1-(FURAN-2-YLMETHYL)-3-ISOPROPYL-5-OXO-2-SULFANYLIDENEIMIDAZOLIDIN-4-YL]-N-(4-METHOXYPHENYL)ACETAMIDE
2-[1-(furan-2-ylmethyl)-5-oxo-3-(propan-2-yl)-2-thioxoimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
2-{1-[(FURAN-2-YL)METHYL]-5-OXO-3-(PROPAN-2-YL)-2-SULFANYLIDENEIMIDAZOLIDIN-4-YL}-N-(4-METHOXYPHENYL)ACETAMIDE

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

A3631/0154051 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.636
Molar Refractivity: 108.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 17.94
ACD/KOC (pH 5.5): 274.81
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 17.94
ACD/KOC (pH 7.4): 274.83
Polar Surface Area: 107 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 63.6±5.0 dyne/cm
Molar Volume: 303.2±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-014  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  13.6
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.67872 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.32E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.468E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -11.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.403
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3188
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0912  (months      )
   Biowin4 (Primary Survey Model) :   3.9619  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1071
   Biowin6 (MITI Non-Linear Model):   0.0162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7040
 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):  1.59E-009 Pa (1.19E-011 mm Hg)
  Log Koa (Koawin est  ): 14.403
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E+003 
       Octanol/air (Koa) model:  62.1 
   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 = 252.4277 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.508 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    :  1713
      Log Koc:  3.234 

 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 = 1.413 (BCF = 25.87)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  5.32E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.205E+010  hours   (9.188E+008 days)
    Half-Life from Model Lake : 2.406E+011  hours   (1.002E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       0.0177          1.02         1000       
   Water     15.4            1.44e+003    1000       
   Soil      84.4            2.88e+003    1000       
   Sediment  0.214           1.3e+004     0          
     Persistence Time: 1.81e+003 hr

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