Found 20 results

Search term: MF = 'C_{12}H_{7}ClN_{2}O_{3}S_{2}'
ChemSpider 2D Image | (5Z)-5-[(2Z)-2-Chloro-3-(4-nitrophenyl)-2-propen-1-ylidene]-2-thioxo-1,3-thiazolidin-4-one | C12H7ClN2O3S2

(5Z)-5-[(2Z)-2-Chloro-3-(4-nitrophenyl)-2-propen-1-ylidene]-2-thioxo-1,3-thiazolidin-4-one

  • Molecular FormulaC12H7ClN2O3S2
  • Average mass326.779 Da
  • Monoisotopic mass325.958649 Da
  • ChemSpider ID1070912

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-5-[(2Z)-2-Chlor-3-(4-nitrophenyl)-2-propen-1-yliden]-2-thioxo-1,3-thiazolidin-4-on [German] [ACD/IUPAC Name]
(5Z)-5-[(2Z)-2-Chloro-3-(4-nitrophenyl)-2-propen-1-ylidene]-2-thioxo-1,3-thiazolidin-4-one [ACD/IUPAC Name]
(5Z)-5-[(2Z)-2-Chloro-3-(4-nitrophényl)-2-propén-1-ylidène]-2-thioxo-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
(5Z)-5-[(2Z)-2-Chloro-3-(4-nitrophenyl)prop-2-en-1-ylidene]-2-thioxo-1,3-thiazolidin-4-one
2(5H)-thiazolethione, 5-[(2Z)-2-chloro-3-(4-nitrophenyl)-2-propen-1-ylidene]-4-hydroxy-, (5Z)-
4-Thiazolidinone, 5-[(2Z)-2-chloro-3-(4-nitrophenyl)-2-propen-1-ylidene]-2-thioxo-, (5Z)- [ACD/Index Name]
(5Z)-5-[(2Z)-2-chloro-3-(4-nitrophenyl)prop-2-en-1-ylidene]-4-hydroxy-1,3-thiazole-2(5H)-thione
(5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
303026-72-4 [RN]
5-[(2Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-2-thioxo-1,3-thiazolidin-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01093048 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.736
    Molar Refractivity: 81.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.47
    ACD/LogD (pH 5.5): 2.01
    ACD/BCF (pH 5.5): 19.68
    ACD/KOC (pH 5.5): 291.18
    ACD/LogD (pH 7.4): 1.50
    ACD/BCF (pH 7.4): 6.04
    ACD/KOC (pH 7.4): 89.39
    Polar Surface Area: 132 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 81.5±5.0 dyne/cm
    Molar Volume: 203.3±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.91E-012  (Modified Grain method)
    Subcooled liquid VP: 1.64E-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):  29.97
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1040.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Vinyl/Allyl Halides
       Thiazolidinones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.39E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.278E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -9.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3857
   Biowin2 (Non-Linear Model)     :   0.0355
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0801  (months      )
   Biowin4 (Primary Survey Model) :   3.3727  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2746
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4893
 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):  2.19E-007 Pa (1.64E-009 mm Hg)
  Log Koa (Koawin est  ): 11.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.7 
       Octanol/air (Koa) model:  0.214 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.945 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.5391 E-12 cm3/molecule-sec
      Half-Life =     0.403 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.836 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.389960 E-17 cm3/molecule-sec
      Half-Life =     0.824 Days (at 7E11 mol/cm3)
      Half-Life =     19.788 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    :  1277
      Log Koc:  3.106 

 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 = 1.162 (BCF = 14.51)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  7.39E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.432E+008  hours   (5.967E+006 days)
    Half-Life from Model Lake : 1.562E+009  hours   (6.51E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       0.0298          6.5          1000       
   Water     16.5            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  0.122           1.3e+004     0          
     Persistence Time: 2.08e+003 hr

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