Found 2763 results

Search term: MF = 'C_{24}H_{28}N_{2}O_{4}S'
ChemSpider 2D Image | (5E)-5-{3-[(4-Ethylphenoxy)methyl]-4-methoxybenzylidene}-3-(3-methoxypropyl)-2-thioxo-4-imidazolidinone | C24H28N2O4S

(5E)-5-{3-[(4-Ethylphenoxy)methyl]-4-methoxybenzylidene}-3-(3-methoxypropyl)-2-thioxo-4-imidazolidinone

  • Molecular FormulaC24H28N2O4S
  • Average mass440.555 Da
  • Monoisotopic mass440.176971 Da
  • ChemSpider ID4844986

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-5-{3-[(4-Ethylphenoxy)methyl]-4-methoxybenzyliden}-3-(3-methoxypropyl)-2-thioxo-4-imidazolidinon [German] [ACD/IUPAC Name]
(5E)-5-{3-[(4-Ethylphenoxy)methyl]-4-methoxybenzylidene}-3-(3-methoxypropyl)-2-thioxo-4-imidazolidinone [ACD/IUPAC Name]
(5E)-5-{3-[(4-Éthylphénoxy)méthyl]-4-méthoxybenzylidène}-3-(3-méthoxypropyl)-2-thioxo-4-imidazolidinone [French] [ACD/IUPAC Name]
4-Imidazolidinone, 5-[[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylene]-3-(3-methoxypropyl)-2-thioxo-, (5E)- [ACD/Index Name]
(5E)-5-({3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl}methylidene)-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
(5E)-5-[[3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
(5E)-5-{[3-(4-ETHYLPHENOXYMETHYL)-4-METHOXYPHENYL]METHYLIDENE}-3-(3-METHOXYPROPYL)-2-SULFANYLIDENEIMIDAZOLIDIN-4-ONE
(5E)-5-{3-[(4-ethylphenoxy)methyl]-4-methoxybenzylidene}-3-(3-methoxypropyl)-2-thioxoimidazolidin-4-one
5-({3-[(4-ethylphenoxy)methyl]-4-methoxyphenyl}methylene)-3-(3-methoxypropyl)-2-thioxo-1,3-diazolidin-4-one
723253-83-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41924903 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 578.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.6±3.0 kJ/mol
    Flash Point: 303.9±32.9 °C
    Index of Refraction: 1.624
    Molar Refractivity: 124.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.76
    ACD/LogD (pH 5.5): 4.28
    ACD/BCF (pH 5.5): 1055.26
    ACD/KOC (pH 5.5): 5077.81
    ACD/LogD (pH 7.4): 4.27
    ACD/BCF (pH 7.4): 1025.72
    ACD/KOC (pH 7.4): 4935.65
    Polar Surface Area: 92 Å2
    Polarizability: 49.4±0.5 10-24cm3
    Surface Tension: 58.2±5.0 dyne/cm
    Molar Volume: 352.9±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-014  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  0.05132
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.005673 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.89E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.485E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -12.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.850
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9292
   Biowin2 (Non-Linear Model)     :   0.9777
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9174  (months      )
   Biowin4 (Primary Survey Model) :   3.6989  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1485
   Biowin6 (MITI Non-Linear Model):   0.0195
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2323
 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):  1.6E-009 Pa (1.2E-011 mm Hg)
  Log Koa (Koawin est  ): 17.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87E+003 
       Octanol/air (Koa) model:  1.74E+005 
   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 = 171.2753 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.749 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8225
      Log Koc:  3.915 

 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 = 3.378 (BCF = 2386)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.784E+011  hours   (7.432E+009 days)
    Half-Life from Model Lake : 1.946E+012  hours   (8.107E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       0.00297         1.34         1000       
   Water     5.13            1.44e+003    1000       
   Soil      65.3            2.88e+003    1000       
   Sediment  29.6            1.3e+004     0          
     Persistence Time: 3.7e+003 hr

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