ChemSpider 2D Image | NC-2100 | C20H16N2O3S

NC-2100

  • Molecular FormulaC20H16N2O3S
  • Average mass364.418 Da
  • Monoisotopic mass364.088165 Da
  • ChemSpider ID8082738

More details:






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

179068-64-5 [RN]
2,4-Thiazolidinedione, 5-[[7-(phenylmethoxy)-3-quinolinyl]methyl]- [ACD/Index Name]
309G0HV8X9
5-{[7-(Benzyloxy)-3-chinolinyl]methyl}-1,3-thiazolidin-2,4-dion [German] [ACD/IUPAC Name]
5-{[7-(Benzyloxy)-3-quinoléinyl]méthyl}-1,3-thiazolidine-2,4-dione [French] [ACD/IUPAC Name]
5-{[7-(Benzyloxy)-3-quinolinyl]methyl}-1,3-thiazolidine-2,4-dione [ACD/IUPAC Name]
NC-2100
UNII:309G0HV8X9
nc2100

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

Density: 1.4±0.1 g/cm3
Boiling Point: 607.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.3±3.0 kJ/mol
Flash Point: 321.5±27.3 °C
Index of Refraction: 1.687
Molar Refractivity: 101.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 199.57
ACD/KOC (pH 5.5): 1359.26
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 18.06
ACD/KOC (pH 7.4): 122.99
Polar Surface Area: 94 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 63.8±3.0 dyne/cm
Molar Volume: 267.6±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  662.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-015  (Modified Grain method)
    Subcooled liquid VP: 1.66E-012 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):  3.06
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.1485 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.64E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.087E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -11.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8887
   Biowin2 (Non-Linear Model)     :   0.9212
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2829  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3354  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1936
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1883
 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):  2.21E-010 Pa (1.66E-012 mm Hg)
  Log Koa (Koawin est  ): 15.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E+004 
       Octanol/air (Koa) model:  409 
   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 =  93.1199 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.378 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  7.602E+004
      Log Koc:  4.881 

 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 = 2.202 (BCF = 159.3)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  8.64E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.294E+010  hours   (5.39E+008 days)
    Half-Life from Model Lake : 1.411E+011  hours   (5.88E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       0.0871          2.76         1000       
   Water     15.9            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  2.18            8.1e+003     0          
     Persistence Time: 1.21e+003 hr




                    

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