ChemSpider 2D Image | MFCD01072632 | C11H11NO3S2

MFCD01072632

  • Molecular FormulaC11H11NO3S2
  • Average mass269.340 Da
  • Monoisotopic mass269.018036 Da
  • ChemSpider ID1628030

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-5-(2-Furylmethylen)-3-(2-methoxyethyl)-2-thioxo-1,3-thiazolidin-4-on [German] [ACD/IUPAC Name]
(5E)-5-(2-Furylmethylene)-3-(2-methoxyethyl)-2-thioxo-1,3-thiazolidin-4-one [ACD/IUPAC Name]
(5E)-5-(2-Furylméthylène)-3-(2-méthoxyéthyl)-2-thioxo-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
4-Thiazolidinone, 5-(2-furanylmethylene)-3-(2-methoxyethyl)-2-thioxo-, (5E)- [ACD/Index Name]
5-Furan-2-ylmethylene-3-(2-methoxy-ethyl)-2-thioxo-thiazolidin-4-one
MFCD01072632

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

BAS 00664836 [DBID]
ZINC04832772 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 381.1±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.9±3.0 kJ/mol
Flash Point: 184.3±30.7 °C
Index of Refraction: 1.657
Molar Refractivity: 70.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.50
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 6.05
ACD/KOC (pH 5.5): 126.31
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 6.05
ACD/KOC (pH 7.4): 126.31
Polar Surface Area: 100 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 66.4±5.0 dyne/cm
Molar Volume: 190.8±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) =  0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-008  (Modified Grain method)
    Subcooled liquid VP: 6.39E-007 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):  5165
       log Kow used: 0.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4605e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.02E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.851E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.65  (KowWin est)
  Log Kaw used:  -8.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4821
   Biowin2 (Non-Linear Model)     :   0.1745
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5411  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6548  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1691
   Biowin6 (MITI Non-Linear Model):   0.0390
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3764
 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):  8.52E-005 Pa (6.39E-007 mm Hg)
  Log Koa (Koawin est  ): 9.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0352 
       Octanol/air (Koa) model:  0.000382 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.56 
       Mackay model           :  0.738 
       Octanol/air (Koa) model:  0.0296 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.4316 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.206 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): 0.649 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  49.43
      Log Koc:  1.694 

 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: 0.65 (estimated)

 Volatilization from Water:
    Henry LC:  7.02E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.369E+007  hours   (5.703E+005 days)
    Half-Life from Model Lake : 1.493E+008  hours   (6.222E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00255         2.04         1000       
   Water     43.7            900          1000       
   Soil      56.2            1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1e+003 hr

Click to predict properties on the Chemicalize site


Advertisement