ChemSpider 2D Image | (5E)-5-(4-Ethoxy-3-iodobenzylidene)-2-thioxo-4-imidazolidinone | C12H11IN2O2S

(5E)-5-(4-Ethoxy-3-iodobenzylidene)-2-thioxo-4-imidazolidinone

  • Molecular FormulaC12H11IN2O2S
  • Average mass374.197 Da
  • Monoisotopic mass373.958588 Da
  • ChemSpider ID4714276

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-5-(4-Ethoxy-3-iodbenzyliden)-2-thioxo-4-imidazolidinon [German] [ACD/IUPAC Name]
(5E)-5-(4-Ethoxy-3-iodobenzylidene)-2-thioxo-4-imidazolidinone [ACD/IUPAC Name]
(5E)-5-(4-Éthoxy-3-iodobenzylidène)-2-thioxo-4-imidazolidinone [French] [ACD/IUPAC Name]
4-Imidazolidinone, 5-[(4-ethoxy-3-iodophenyl)methylene]-2-thioxo-, (5E)- [ACD/Index Name]
(5E)-5-(4-ethoxy-3-iodobenzylidene)-2-thioxoimidazolidin-4-one
(5E)-5-[(4-ethoxy-3-iodophenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
471843-86-4 [RN]
5-(4-Ethoxy-3-iodo-benzylidene)-2-thioxo-imidazolidin-4-one

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

ZINC04674947 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.720
    Molar Refractivity: 81.4±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.88
    ACD/LogD (pH 5.5): 2.42
    ACD/BCF (pH 5.5): 41.02
    ACD/KOC (pH 5.5): 496.68
    ACD/LogD (pH 7.4): 2.39
    ACD/BCF (pH 7.4): 38.03
    ACD/KOC (pH 7.4): 460.42
    Polar Surface Area: 82 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 71.5±5.0 dyne/cm
    Molar Volume: 206.1±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-011  (Modified Grain method)
    Subcooled liquid VP: 3.78E-009 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):  3.063
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5447 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.69E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.970E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -9.563  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.263
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3630
   Biowin2 (Non-Linear Model)     :   0.0092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1608  (months      )
   Biowin4 (Primary Survey Model) :   3.6688  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2560
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5350
 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):  5.04E-007 Pa (3.78E-009 mm Hg)
  Log Koa (Koawin est  ): 13.263
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.95 
       Octanol/air (Koa) model:  4.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.6006 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.289 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  327.9
      Log Koc:  2.516 

 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 = 2.148 (BCF = 140.7)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  6.69E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.693E+008  hours   (7.054E+006 days)
    Half-Life from Model Lake : 1.847E+009  hours   (7.695E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.00934         2.15         1000       
   Water     9.67            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  1.38            1.3e+004     0          
     Persistence Time: 2.57e+003 hr

    Click to predict properties on the Chemicalize site


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