ChemSpider 2D Image | (5E)-5-[(7-Methoxy-1,3-benzodioxol-5-yl)methylene]-3-(2-propyn-1-yl)-1,3-thiazolidine-2,4-dione | C15H11NO5S

(5E)-5-[(7-Methoxy-1,3-benzodioxol-5-yl)methylene]-3-(2-propyn-1-yl)-1,3-thiazolidine-2,4-dione

  • Molecular FormulaC15H11NO5S
  • Average mass317.316 Da
  • Monoisotopic mass317.035797 Da
  • ChemSpider ID1512159

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-5-[(7-Methoxy-1,3-benzodioxol-5-yl)methylen]-3-(2-propin-1-yl)-1,3-thiazolidin-2,4-dion [German] [ACD/IUPAC Name]
(5E)-5-[(7-Methoxy-1,3-benzodioxol-5-yl)methylene]-3-(2-propyn-1-yl)-1,3-thiazolidine-2,4-dione [ACD/IUPAC Name]
(5E)-5-[(7-Méthoxy-1,3-benzodioxol-5-yl)méthylène]-3-(2-propyn-1-yl)-1,3-thiazolidine-2,4-dione [French] [ACD/IUPAC Name]
(5E)-5-[(7-Methoxy-1,3-benzodioxol-5-yl)methylene]-3-(prop-2-yn-1-yl)-1,3-thiazolidine-2,4-dione
2,4-Thiazolidinedione, 5-[(7-methoxy-1,3-benzodioxol-5-yl)methylene]-3-(2-propyn-1-yl)-, (5E)- [ACD/Index Name]
(5E)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-(prop-2-yn-1-yl)-1,3-thiazolidine-2,4-dione
(5E)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
5-(7-Methoxy-benzo[1,3]dioxol-5-ylmethylene)-3-prop-2-ynyl-thiazolidine-2,4-dione
5-[(7-methoxy-1,3-benzodioxol-5-yl)methylene]-3-(2-propynyl)-1,3-thiazolidine-2,4-dione
578698-02-9 [RN]

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

ZINC02386210 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 473.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.7±3.0 kJ/mol
Flash Point: 240.2±31.5 °C
Index of Refraction: 1.686
Molar Refractivity: 81.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.43
ACD/KOC (pH 5.5): 391.69
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.43
ACD/KOC (pH 7.4): 391.69
Polar Surface Area: 90 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 68.7±3.0 dyne/cm
Molar Volume: 213.1±3.0 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) =  0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.51E-011  (Modified Grain method)
    Subcooled liquid VP: 7.29E-009 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):  7448
       log Kow used: 0.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36864 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Vinyl/Allyl Ethers
       Thiazolidinones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.089E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.14  (KowWin est)
  Log Kaw used:  -7.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4456
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4719  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3607  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1393
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3298
 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):  9.72E-007 Pa (7.29E-009 mm Hg)
  Log Koa (Koawin est  ): 7.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.09 
       Octanol/air (Koa) model:  5.52E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.000441 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 297.5658 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.880 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.063000 E-17 cm3/molecule-sec
      Half-Life =     0.189 Days (at 7E11 mol/cm3)
      Half-Life =      4.536 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.953E+005  hours   (2.897E+004 days)
    Half-Life from Model Lake : 7.585E+006  hours   (3.161E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0545          0.725        1000       
   Water     52.3            900          1000       
   Soil      47.5            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 612 hr

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