Found 321 results

Search term: MF = 'C_{14}H_{12}N_{2}O_{4}S_{2}'
ChemSpider 2D Image | 3-Allyl-5-(4-methoxy-3-nitro-benzylidene)-2-thioxo-thiazolidin-4-one | C14H12N2O4S2

3-Allyl-5-(4-methoxy-3-nitro-benzylidene)-2-thioxo-thiazolidin-4-one

  • Molecular FormulaC14H12N2O4S2
  • Average mass336.386 Da
  • Monoisotopic mass336.023834 Da
  • ChemSpider ID4683844

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-3-Allyl-5-(4-methoxy-3-nitrobenzyliden)-2-thioxo-1,3-thiazolidin-4-on [German] [ACD/IUPAC Name]
(5E)-3-Allyl-5-(4-methoxy-3-nitrobenzylidene)-2-thioxo-1,3-thiazolidin-4-one [ACD/IUPAC Name]
(5E)-3-Allyl-5-(4-méthoxy-3-nitrobenzylidène)-2-thioxo-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
3-Allyl-5-(4-methoxy-3-nitro-benzylidene)-2-thioxo-thiazolidin-4-one
4-Thiazolidinone, 5-[(4-methoxy-3-nitrophenyl)methylene]-3-(2-propen-1-yl)-2-thioxo-, (5E)- [ACD/Index Name]
(5E)-5-(4-methoxy-3-nitrobenzylidene)-3-(prop-2-en-1-yl)-2-thioxo-1,3-thiazolidin-4-one

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

BAS 00469174 [DBID]
ZINC04713639 [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: 507.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 260.6±32.9 °C
Index of Refraction: 1.688
Molar Refractivity: 88.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.27
ACD/KOC (pH 5.5): 351.27
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.27
ACD/KOC (pH 7.4): 351.27
Polar Surface Area: 133 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 72.5±5.0 dyne/cm
Molar Volume: 230.9±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83E-011  (Modified Grain method)
    Subcooled liquid VP: 4.23E-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):  33.36
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  292.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.755E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -10.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6244
   Biowin2 (Non-Linear Model)     :   0.6599
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1739  (months      )
   Biowin4 (Primary Survey Model) :   3.5366  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0551
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4018
 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):  5.64E-007 Pa (4.23E-009 mm Hg)
  Log Koa (Koawin est  ): 12.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.32 
       Octanol/air (Koa) model:  0.861 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.6007 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.592 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.300000 E-17 cm3/molecule-sec
      Half-Life =     0.347 Days (at 7E11 mol/cm3)
      Half-Life =      8.335 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  761.3
      Log Koc:  2.882 

 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 = 1.068 (BCF = 11.69)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.725E+008  hours   (3.219E+007 days)
    Half-Life from Model Lake : 8.428E+009  hours   (3.511E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       0.00265         2.3          1000       
   Water     17.7            1.44e+003    1000       
   Soil      82.2            2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 2.14e+003 hr

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