ChemSpider 2D Image | (5E)-5-(1,3-Benzodioxol-5-ylmethylene)-2-(hydroxyamino)-1,3-thiazol-4(5H)-one | C11H8N2O4S

(5E)-5-(1,3-Benzodioxol-5-ylmethylene)-2-(hydroxyamino)-1,3-thiazol-4(5H)-one

  • Molecular FormulaC11H8N2O4S
  • Average mass264.257 Da
  • Monoisotopic mass264.020477 Da
  • ChemSpider ID1219551

  • Double-bond stereo - Double-bond stereo

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

(5E)-5-(1,3-Benzodioxol-5-ylmethylen)-2-(hydroxyamino)-1,3-thiazol-4(5H)-on [German] [ACD/IUPAC Name]
(5E)-5-(1,3-Benzodioxol-5-ylmethylene)-2-(hydroxyamino)-1,3-thiazol-4(5H)-one [ACD/IUPAC Name]
(5E)-5-(1,3-Benzodioxol-5-ylméthylène)-2-(hydroxyamino)-1,3-thiazol-4(5H)-one [French] [ACD/IUPAC Name]
4(5H)-Thiazolone, 5-(1,3-benzodioxol-5-ylmethylene)-2-(hydroxyamino)-, (5E)- [ACD/Index Name]
(5E)-5-[(2H-1,3-benzodioxol-5-yl)methylidene]-2-(hydroxyamino)-4,5-dihydro-1,3-thiazol-4-one
2,4-Thiazolidinedione, 5-(1,3-benzodioxol-5-ylmethylene)-, 2-oxime
5-[(E)-1,3-benzodioxol-5-ylmethylidene]-2-(hydroxyamino)-1,3-thiazol-4(5H)-one
73855-64-8 [RN]
MFCD03787126 [MDL number]
RHODANINE,5-PIPERONYLIDENE-,2-OXIME
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01390501 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 479.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.3±3.0 kJ/mol
    Flash Point: 243.5±31.5 °C
    Index of Refraction: 1.759
    Molar Refractivity: 64.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.29
    ACD/LogD (pH 5.5): 1.36
    ACD/BCF (pH 5.5): 6.37
    ACD/KOC (pH 5.5): 130.23
    ACD/LogD (pH 7.4): 0.95
    ACD/BCF (pH 7.4): 2.48
    ACD/KOC (pH 7.4): 50.71
    Polar Surface Area: 105 Å2
    Polarizability: 25.4±0.5 10-24cm3
    Surface Tension: 71.9±7.0 dyne/cm
    Molar Volume: 155.7±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) =  -0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.36E-011  (Modified Grain method)
    Subcooled liquid VP: 2.66E-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):  5.267e+004
       log Kow used: -0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1278e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.878E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.50  (KowWin est)
  Log Kaw used:  -14.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.761
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0730
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5979  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4470  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0266
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0925
 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):  3.55E-007 Pa (2.66E-009 mm Hg)
  Log Koa (Koawin est  ): 13.761
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.46 
       Octanol/air (Koa) model:  14.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 297.8349 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.857 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.360000 E-17 cm3/molecule-sec
      Half-Life =     0.214 Days (at 7E11 mol/cm3)
      Half-Life =      5.131 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  257.4
      Log Koc:  2.411 

 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: -0.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.103E+012  hours   (2.959E+011 days)
    Half-Life from Model Lake : 7.748E+013  hours   (3.229E+012 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       8.11e-007       0.738        1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr

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