ChemSpider 2D Image | 2-[1-Allyl-5-oxo-3-(2-phenylethyl)-2-thioxo-4-imidazolidinyl]-N-(4-chlorophenyl)acetamide | C22H22ClN3O2S

2-[1-Allyl-5-oxo-3-(2-phenylethyl)-2-thioxo-4-imidazolidinyl]-N-(4-chlorophenyl)acetamide

  • Molecular FormulaC22H22ClN3O2S
  • Average mass427.947 Da
  • Monoisotopic mass427.112122 Da
  • ChemSpider ID2234487

More details:

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

2-[1-Allyl-5-oxo-3-(2-phenylethyl)-2-thioxo-4-imidazolidinyl]-N-(4-chlorophenyl)acetamide [ACD/IUPAC Name]
2-[1-Allyl-5-oxo-3-(2-phényléthyl)-2-thioxo-4-imidazolidinyl]-N-(4-chlorophényl)acétamide [French] [ACD/IUPAC Name]
2-[1-Allyl-5-oxo-3-(2-phenylethyl)-2-thioxo-4-imidazolidinyl]-N-(4-chlorphenyl)acetamid [German] [ACD/IUPAC Name]
2-[1-Allyl-5-oxo-3-(2-phenylethyl)-2-thioxoimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide
4-Imidazolidineacetamide, N-(4-chlorophenyl)-5-oxo-3-(2-phenylethyl)-1-(2-propen-1-yl)-2-thioxo- [ACD/Index Name]
4-imidazolidineacetamide, N-(4-chlorophenyl)-5-oxo-3-(2-phenylethyl)-1-(2-propenyl)-2-thioxo-
N-(4-CHLOROPHENYL)-2-[5-OXO-3-(2-PHENYLETHYL)-1-(PROP-2-EN-1-YL)-2-SULFANYLIDENEIMIDAZOLIDIN-4-YL]ACETAMIDE
N-(4-chlorophenyl)-2-[5-oxo-3-(2-phenylethyl)-1-(prop-2-en-1-yl)-2-thioxoimidazolidin-4-yl]acetamide
N-(4-chlorophenyl)-2-[5-oxo-3-(2-phenylethyl)-1-prop-2-enyl-2-thioxo(1,3-diazolidin-4-yl)]acetamide

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

A3442/0146108 [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: 1.665
Molar Refractivity: 119.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 513.16
ACD/KOC (pH 5.5): 3031.11
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 513.16
ACD/KOC (pH 7.4): 3031.12
Polar Surface Area: 85 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 65.1±5.0 dyne/cm
Molar Volume: 320.7±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  663.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-015  (Modified Grain method)
    Subcooled liquid VP: 1.6E-012 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):  0.3831
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0051281 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.60E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.778E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -10.569  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1746
   Biowin2 (Non-Linear Model)     :   0.9954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8314  (months      )
   Biowin4 (Primary Survey Model) :   3.6176  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0226
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1354
 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):  2.13E-010 Pa (1.6E-012 mm Hg)
  Log Koa (Koawin est  ): 14.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.41E+004 
       Octanol/air (Koa) model:  213 
   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 = 167.9391 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.764 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 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    :  1.549E+004
      Log Koc:  4.190 

 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 = 2.662 (BCF = 459)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  6.6E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.835E+009  hours   (7.646E+007 days)
    Half-Life from Model Lake : 2.002E+010  hours   (8.341E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       0.0344          1.43         1000       
   Water     12              1.44e+003    1000       
   Soil      79.3            2.88e+003    1000       
   Sediment  8.71            1.3e+004     0          
     Persistence Time: 1.84e+003 hr

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