ChemSpider 2D Image | Rhodanine | C3H3NOS2


  • Molecular FormulaC3H3NOS2
  • Average mass133.192 Da
  • Monoisotopic mass132.965607 Da
  • ChemSpider ID1013337

More details:

Featured data source

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

2-Thioxo-1,3-thiazolidin-4-on [German] [ACD/IUPAC Name]
2-Thioxo-1,3-thiazolidin-4-one [ACD/IUPAC Name]
2-Thioxo-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
4(5H)-thiazolone, 2-mercapto-
4-Thiazolidinone, 2-thioxo- [ACD/Index Name]
Rhodanine [Wiki]
141-84-4 [RN]
162382-52-7 [RN]

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

83700_FLUKA [DBID]
A0632/0029322 [DBID]
AI3-01384 [DBID]
AIDS019670 [DBID]
AIDS-019670 [DBID]
C07280 [DBID]
HSDB 2087 [DBID]
MFCD00005488 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.712
Molar Refractivity: 32.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.06
ACD/LogD (pH 5.5): 0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.85
ACD/LogD (pH 7.4): -1.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 86 Å2
Polarizability: 13.0±0.5 10-24cm3
Surface Tension: 83.3±5.0 dyne/cm
Molar Volume: 83.7±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) =  -1.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-006  (Modified Grain method)
    MP  (exp database):  170 deg C
    Subcooled liquid VP: 0.000106 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):  6.434e+005
       log Kow used: -1.00 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2250 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  2250.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.179E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.00  (KowWin est)
  Log Kaw used:  -5.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8943
   Biowin2 (Non-Linear Model)     :   0.9783
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8506  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8610  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4623
   Biowin6 (MITI Non-Linear Model):   0.4510
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1482
 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):  0.0141 Pa (0.000106 mm Hg)
  Log Koa (Koawin est  ): 4.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000212 
       Octanol/air (Koa) model:  2.3E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00761 
       Mackay model           :  0.0167 
       Octanol/air (Koa) model:  1.84E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.6969 E-12 cm3/molecule-sec
      Half-Life =     1.000 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.999 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.886
      Log Koc:  0.460 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.589E+004  hours   (1079 days)
    Half-Life from Model Lake : 2.825E+005  hours   (1.177E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.511           24           1000       
   Water     40.6            360          1000       
   Soil      58.8            720          1000       
   Sediment  0.0744          3.24e+003    0          
     Persistence Time: 512 hr


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