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ChemSpider 2D Image | Methyl 4-({[(5E)-5-(2-fluorobenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl}amino)benzoate | C19H15FN2O4S

Methyl 4-({[(5E)-5-(2-fluorobenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl}amino)benzoate

  • Molecular FormulaC19H15FN2O4S
  • Average mass386.397 Da
  • Monoisotopic mass386.073669 Da
  • ChemSpider ID1685166
  • Double-bond stereo - Double-bond stereo


More details:






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

4-({[(5E)-5-(2-Fluorobenzylidène)-2,4-dioxo-1,3-thiazolidin-3-yl]méthyl}amino)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[(5E)-5-[(2-fluorophenyl)methylene]-2,4-dioxo-3-thiazolidinyl]methyl]amino]-, methyl ester [ACD/Index Name]
Methyl 4-({[(5E)-5-(2-fluorobenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl}amino)benzoate [ACD/IUPAC Name]
Methyl-4-({[(5E)-5-(2-fluorbenzyliden)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl}amino)benzoat [German] [ACD/IUPAC Name]

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

ZINC04982428 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 572.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.8±3.0 kJ/mol
Flash Point: 300.2±32.9 °C
Index of Refraction: 1.690
Molar Refractivity: 102.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.22
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 251.52
ACD/KOC (pH 5.5): 1819.41
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 251.52
ACD/KOC (pH 7.4): 1819.43
Polar Surface Area: 101 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 65.8±3.0 dyne/cm
Molar Volume: 267.1±3.0 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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.89E-013  (Modified Grain method)
    Subcooled liquid VP: 2.01E-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):  7.171
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.639 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.885E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -8.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3060
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9436  (months      )
   Biowin4 (Primary Survey Model) :   3.4243  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1122
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1604
 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):  2.68E-008 Pa (2.01E-010 mm Hg)
  Log Koa (Koawin est  ): 12.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  112 
       Octanol/air (Koa) model:  0.294 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.959 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.1473 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.363 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    :  2292
      Log Koc:  3.360 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.558E-004  L/mol-sec
  Kb Half-Life at pH 8:      33.488  years  
  Kb Half-Life at pH 7:     334.882  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.747 (BCF = 55.9)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.725E+007  hours   (1.552E+006 days)
    Half-Life from Model Lake : 4.063E+008  hours   (1.693E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       0.0554          2.26         1000       
   Water     14.5            1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  0.559           1.3e+004     0          
     Persistence Time: 1.68e+003 hr




                    

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