ChemSpider 2D Image | 2-Imino-5-[5-(2-nitro-phenyl)-furan-2-ylmethylene]-thiazolidin-4-one | C14H9N3O4S

2-Imino-5-[5-(2-nitro-phenyl)-furan-2-ylmethylene]-thiazolidin-4-one

  • Molecular FormulaC14H9N3O4S
  • Average mass315.304 Da
  • Monoisotopic mass315.031372 Da
  • ChemSpider ID1032669
  • Double-bond stereo - Double-bond stereo


More details:






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

(5E)-2-Amino-5-{[5-(2-nitrophenyl)-2-furyl]methylen}-1,3-thiazol-4(5H)-on [German] [ACD/IUPAC Name]
(5E)-2-Amino-5-{[5-(2-nitrophenyl)-2-furyl]methylene}-1,3-thiazol-4(5H)-one [ACD/IUPAC Name]
(5E)-2-Amino-5-{[5-(2-nitrophényl)-2-furyl]méthylène}-1,3-thiazol-4(5H)-one [French] [ACD/IUPAC Name]
2-Imino-5-[5-(2-nitro-phenyl)-furan-2-ylmethylene]-thiazolidin-4-one
4(5H)-Thiazolone, 2-amino-5-[[5-(2-nitrophenyl)-2-furanyl]methylene]-, (5E)- [ACD/Index Name]
2-imino-5-{[5-(2-nitrophenyl)(2-furyl)]methylene}-1,3-thiazolidin-4-one

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

ZINC03898548 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 533.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 276.7±32.9 °C
Index of Refraction: 1.745
Molar Refractivity: 80.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.86
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 23.21
ACD/KOC (pH 5.5): 330.51
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 23.21
ACD/KOC (pH 7.4): 330.51
Polar Surface Area: 140 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 72.8±7.0 dyne/cm
Molar Volume: 197.6±7.0 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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-010  (Modified Grain method)
    Subcooled liquid VP: 1.46E-008 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):  97.35
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  115.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.24E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.455E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -14.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2924
   Biowin2 (Non-Linear Model)     :   0.0184
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3328  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2844  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3580
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0241
 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):  1.95E-006 Pa (1.46E-008 mm Hg)
  Log Koa (Koawin est  ): 16.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54 
       Octanol/air (Koa) model:  7.64E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.2749 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.255 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.97E+005
      Log Koc:  5.473 

 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 = 0.762 (BCF = 5.775)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  6.24E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.666E+013  hours   (6.942E+011 days)
    Half-Life from Model Lake : 1.818E+014  hours   (7.573E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       5.49e-008       2.11         1000       
   Water     24.9            900          1000       
   Soil      75              1.8e+003     1000       
   Sediment  0.0861          8.1e+003     0          
     Persistence Time: 1.37e+003 hr




                    

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