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ChemSpider 2D Image | VI8090000 | C12H12N2OS2

VI8090000

  • Molecular FormulaC12H12N2OS2
  • Average mass264.366 Da
  • Monoisotopic mass264.039093 Da
  • ChemSpider ID1068755

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-5-[4-(Dimethylamino)benzyliden]-2-thioxo-1,3-thiazolidin-4-on [German] [ACD/IUPAC Name]
(5E)-5-[4-(Dimethylamino)benzylidene]-2-mercapto-1,3-thiazol-4(5H)-one
(5E)-5-[4-(Dimethylamino)benzylidene]-2-thioxo-1,3-thiazolidin-4-one [ACD/IUPAC Name]
(5E)-5-[4-(Diméthylamino)benzylidène]-2-thioxo-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
208-625-2 [EINECS]
4-Dimethylaminobenzylidenerhodanine
4-Thiazolidinone, 5-[[4-(dimethylamino)phenyl]methylene]-2-thioxo-, (5E)- [ACD/Index Name]
5-(4-(dimethylamino)benzylidene)rhodanine
5-(4-DIMETHYLAMINOBENZYLIDENE)RHODANINE
5-(p-(Dimethylamino)benzylidene)rhodanine
More...

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

114588_ALDRICH [DBID]
39090_FLUKA [DBID]
39092_FLUKA [DBID]
AIDS123991 [DBID]
AIDS-123991 [DBID]
BAS 00096123 [DBID]
MFCD04969049 [DBID]
NSC5042 [DBID]
UN2811 [DBID]
USAF PD-20 [DBID]
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.703
Molar Refractivity: 74.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 12.33
ACD/KOC (pH 5.5): 209.88
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.33
ACD/KOC (pH 7.4): 175.72
Polar Surface Area: 90 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 68.3±5.0 dyne/cm
Molar Volume: 193.2±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-010  (Modified Grain method)
    MP  (exp database):  270 dec deg C
    Subcooled liquid VP: 6.26E-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):  993.7
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1609e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.446E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -8.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6266
   Biowin2 (Non-Linear Model)     :   0.4312
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3060  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3838  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0073
   Biowin6 (MITI Non-Linear Model):   0.0109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4210
 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):  8.35E-006 Pa (6.26E-008 mm Hg)
  Log Koa (Koawin est  ): 10.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.359 
       Octanol/air (Koa) model:  0.00607 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.928 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  0.327 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 240.1446 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.534 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): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  93.66
      Log Koc:  1.972 

 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 = 0.469 (BCF = 2.943)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.902E+007  hours   (1.209E+006 days)
    Half-Life from Model Lake : 3.166E+008  hours   (1.319E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.0254          0.988        1000       
   Water     35.4            900          1000       
   Soil      64.5            1.8e+003     1000       
   Sediment  0.0905          8.1e+003     0          
     Persistence Time: 947 hr

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