ChemSpider 2D Image | 3-(3-Chloro-4-methoxyphenyl)-5-(2-thienylmethylene)-2-thioxo-4-imidazolidinone | C15H11ClN2O2S2

3-(3-Chloro-4-methoxyphenyl)-5-(2-thienylmethylene)-2-thioxo-4-imidazolidinone

  • Molecular FormulaC15H11ClN2O2S2
  • Average mass350.843 Da
  • Monoisotopic mass349.995056 Da
  • ChemSpider ID3022694

More details:

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

3-(3-Chlor-4-methoxyphenyl)-5-(2-thienylmethylen)-2-thioxo-4-imidazolidinon [German] [ACD/IUPAC Name]
3-(3-Chloro-4-methoxyphenyl)-5-(2-thienylmethylene)-2-thioxo-4-imidazolidinone [ACD/IUPAC Name]
3-(3-Chloro-4-méthoxyphényl)-5-(2-thiénylméthylène)-2-thioxo-4-imidazolidinone [French] [ACD/IUPAC Name]
4-Imidazolidinone, 3-(3-chloro-4-methoxyphenyl)-5-(2-thienylmethylene)-2-thioxo- [ACD/Index Name]
3-(3-Chloro-4-methoxyphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one
3-(3-chloro-4-methoxyphenyl)-2-sulfanylidene-5-[(thiophen-2-yl)methylidene]imidazolidin-4-one
3-(3-Chloro-4-methoxy-phenyl)-5-thiophen-2-ylmethylene-2-thioxo-imidazolidin-4-one
568543-66-8 [RN]
MFCD03964644 [MDL number]
MFCD14735354

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

ZINC03268139 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 515.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 265.5±32.9 °C
Index of Refraction: 1.730
Molar Refractivity: 91.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 172.59
ACD/KOC (pH 5.5): 1389.52
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 172.22
ACD/KOC (pH 7.4): 1386.52
Polar Surface Area: 102 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 76.4±5.0 dyne/cm
Molar Volume: 229.7±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.17E-012  (Modified Grain method)
    Subcooled liquid VP: 1.53E-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):  1.826
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.41852 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.51E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.065E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -8.734  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9503
   Biowin2 (Non-Linear Model)     :   0.9745
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0507  (months      )
   Biowin4 (Primary Survey Model) :   3.6642  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1790
   Biowin6 (MITI Non-Linear Model):   0.0187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2496
 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):  2.04E-007 Pa (1.53E-009 mm Hg)
  Log Koa (Koawin est  ): 12.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.7 
       Octanol/air (Koa) model:  1.79 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.5937 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.302 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  634
      Log Koc:  2.802 

 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 = 2.479 (BCF = 301.1)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  4.51E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.432E+007  hours   (1.013E+006 days)
    Half-Life from Model Lake : 2.653E+008  hours   (1.105E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       0.0406          2.17         1000       
   Water     11.6            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  4.77            1.3e+004     0          
     Persistence Time: 1.96e+003 hr

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