ChemSpider 2D Image | (5Z)-3-Ethyl-5-(4-hydroxy-3-iodobenzylidene)-2-thioxo-4-imidazolidinone | C12H11IN2O2S

(5Z)-3-Ethyl-5-(4-hydroxy-3-iodobenzylidene)-2-thioxo-4-imidazolidinone

  • Molecular FormulaC12H11IN2O2S
  • Average mass374.197 Da
  • Monoisotopic mass373.958588 Da
  • ChemSpider ID4559372

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-3-Ethyl-5-(4-hydroxy-3-iodbenzyliden)-2-thioxo-4-imidazolidinon [German] [ACD/IUPAC Name]
(5Z)-3-Ethyl-5-(4-hydroxy-3-iodobenzylidene)-2-thioxo-4-imidazolidinone [ACD/IUPAC Name]
(5Z)-3-Éthyl-5-(4-hydroxy-3-iodobenzylidène)-2-thioxo-4-imidazolidinone [French] [ACD/IUPAC Name]
4-Imidazolidinone, 3-ethyl-5-[(4-hydroxy-3-iodophenyl)methylene]-2-thioxo-, (5Z)- [ACD/Index Name]
(5Z)-3-ethyl-5-(4-hydroxy-3-iodobenzylidene)-2-thioxoimidazolidin-4-one
(5Z)-3-ETHYL-5-[(4-HYDROXY-3-IODOPHENYL)METHYLIDENE]-2-SULFANYLIDENEIMIDAZOLIDIN-4-ONE
3-Ethyl-5-(4-hydroxy-3-iodo-benzylidene)-2-thioxo-imidazolidin-4-one

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

ZINC04845969 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 411.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 202.3±31.5 °C
Index of Refraction: 1.768
Molar Refractivity: 81.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 23.29
ACD/KOC (pH 5.5): 330.03
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 11.26
ACD/KOC (pH 7.4): 159.57
Polar Surface Area: 85 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 84.1±5.0 dyne/cm
Molar Volume: 196.2±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) =  3.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.78E-012  (Modified Grain method)
    Subcooled liquid VP: 7.78E-010 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):  23.17
       log Kow used: 3.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.011 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.228E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.35  (KowWin est)
  Log Kaw used:  -11.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.327
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3469
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2753  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6313  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3870
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6323
 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):  1.04E-007 Pa (7.78E-010 mm Hg)
  Log Koa (Koawin est  ): 15.327
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28.9 
       Octanol/air (Koa) model:  521 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.7357 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.159 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  990.9
      Log Koc:  2.996 

 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 = 1.879 (BCF = 75.64)
       log Kow used: 3.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.39E+010  hours   (1.829E+009 days)
    Half-Life from Model Lake : 4.789E+011  hours   (1.995E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              10.04  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.88  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       0.000323        1.97         1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.605           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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