ChemSpider 2D Image | 2-thiazolidinone, 4-imino-5-(2-thienylmethylene)-, (5Z)- | C8H6N2OS2

2-thiazolidinone, 4-imino-5-(2-thienylmethylene)-, (5Z)-

  • Molecular FormulaC8H6N2OS2
  • Average mass210.276 Da
  • Monoisotopic mass209.992157 Da
  • ChemSpider ID1606906

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z,5Z)-4-Imino-5-(2-thienylmethylene)-1,3-thiazolidin-2-one
(5Z)-4-Amino-5-(2-thienylmethylen)-1,3-thiazol-2(5H)-on [German] [ACD/IUPAC Name]
(5Z)-4-Amino-5-(2-thienylmethylene)-1,3-thiazol-2(5H)-one [ACD/IUPAC Name]
(5Z)-4-Amino-5-(2-thiénylméthylène)-1,3-thiazol-2(5H)-one [French] [ACD/IUPAC Name]
(5Z)-4-Imino-5-(2-thienylmethylene)-1,3-thiazolidin-2-one
2(5H)-Thiazolone, 4-amino-5-(2-thienylmethylene)-, (5Z)- [ACD/Index Name]
2-thiazolidinone, 4-imino-5-(2-thienylmethylene)-, (4Z,5Z)-
2-thiazolidinone, 4-imino-5-(2-thienylmethylene)-, (5Z)-
(Z)-4-imino-5-(thiophen-2-ylmethylene)thiazolidin-2-one
4-imino-5-(2-thienylmethylene)-1,3-thiazolidin-2-one

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

Density: 1.6±0.1 g/cm3
Boiling Point: 400.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.1±3.0 kJ/mol
Flash Point: 196.0±31.5 °C
Index of Refraction: 1.786
Molar Refractivity: 55.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 7.24
ACD/KOC (pH 5.5): 143.63
ACD/LogD (pH 7.4): 1.43
ACD/BCF (pH 7.4): 7.24
ACD/KOC (pH 7.4): 143.63
Polar Surface Area: 109 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 72.3±7.0 dyne/cm
Molar Volume: 132.1±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) =  1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.47E-007  (Modified Grain method)
    Subcooled liquid VP: 2.17E-005 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):  5041
       log Kow used: 1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33413 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.198E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.04  (KowWin est)
  Log Kaw used:  -7.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.171
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6474
   Biowin2 (Non-Linear Model)     :   0.5057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7345  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5444  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1174
   Biowin6 (MITI Non-Linear Model):   0.0409
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4763
 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):  0.00289 Pa (2.17E-005 mm Hg)
  Log Koa (Koawin est  ): 8.171
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00104 
       Octanol/air (Koa) model:  3.64E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0361 
       Mackay model           :  0.0766 
       Octanol/air (Koa) model:  0.0029 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.8597 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.098 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): 0.0563 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6678
      Log Koc:  3.825 

 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 = 0.098 (BCF = 1.254)
       log Kow used: 1.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.691E+005  hours   (1.954E+004 days)
    Half-Life from Model Lake : 5.117E+006  hours   (2.132E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.0208          1.88         1000       
   Water     41.3            900          1000       
   Soil      58.6            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 966 hr

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