ChemSpider 2D Image | 2-[(2E)-2-(1,3-Benzodioxol-5-ylmethylene)hydrazino]-5-ethyl-1,3-thiazol-4(5H)-one | C13H13N3O3S

2-[(2E)-2-(1,3-Benzodioxol-5-ylmethylene)hydrazino]-5-ethyl-1,3-thiazol-4(5H)-one

  • Molecular FormulaC13H13N3O3S
  • Average mass291.326 Da
  • Monoisotopic mass291.067749 Da
  • ChemSpider ID4504243

  • Double-bond stereo - Double-bond stereo

More details:

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

1,3-Benzodioxole-5-carboxaldehyde, 5-[2-(5-ethyl-4,5-dihydro-4-oxo-2-thiazolyl)hydrazone] [ACD/Index Name]
2-[(2E)-2-(1,3-Benzodioxol-5-ylmethylen)hydrazino]-5-ethyl-1,3-thiazol-4(5H)-on [German] [ACD/IUPAC Name]
2-[(2E)-2-(1,3-Benzodioxol-5-ylmethylene)hydrazino]-5-ethyl-1,3-thiazol-4(5H)-one [ACD/IUPAC Name]
2-[(2E)-2-(1,3-Benzodioxol-5-ylméthylène)hydrazino]-5-éthyl-1,3-thiazol-4(5H)-one [French] [ACD/IUPAC Name]
2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-5-ethyl-1,3-thiazol-4(5H)-one
1,3-benzodioxole-5-carbaldehyde (5-ethyl-4-oxo-4,5-dihydro-1,3-thiazol-2-yl)hydrazone
1,3-benzodioxole-5-carboxaldehyde, 5-[(5-ethyl-4,5-dihydro-4-oxo-2-thiazolyl)hydrazone]
2-[((1E)-2-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-1-azavinyl)amino]-5-ethyl-1,3-thiazolin-4-one
2-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-5-ethyl-1,3-thiazol-4-one
2-[(E)-2-[(2H-1,3-benzodioxol-5-yl)methylidene]hydrazin-1-yl]-5-ethyl-4,5-dihydro-1,3-thiazol-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0042959.P001 [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: 435.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.2±3.0 kJ/mol
    Flash Point: 217.3±31.5 °C
    Index of Refraction: 1.701
    Molar Refractivity: 75.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.95
    ACD/LogD (pH 5.5): 1.70
    ACD/BCF (pH 5.5): 11.52
    ACD/KOC (pH 5.5): 200.15
    ACD/LogD (pH 7.4): 1.70
    ACD/BCF (pH 7.4): 11.52
    ACD/KOC (pH 7.4): 200.18
    Polar Surface Area: 98 Å2
    Polarizability: 29.8±0.5 10-24cm3
    Surface Tension: 58.3±7.0 dyne/cm
    Molar Volume: 194.4±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) =  0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-008  (Modified Grain method)
    Subcooled liquid VP: 6.51E-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):  8489
       log Kow used: 0.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7566e+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 :   1.85E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.961E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.25  (KowWin est)
  Log Kaw used:  -11.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0859
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5380  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4079  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1017
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1990
 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):  8.68E-005 Pa (6.51E-007 mm Hg)
  Log Koa (Koawin est  ): 11.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0346 
       Octanol/air (Koa) model:  0.0577 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.555 
       Mackay model           :  0.734 
       Octanol/air (Koa) model:  0.822 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 353.1594 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.806 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   Fraction sorbed to airborne particulates (phi): 0.645 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  875.5
      Log Koc:  2.942 

 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: 0.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.402E+009  hours   (2.251E+008 days)
    Half-Life from Model Lake : 5.893E+010  hours   (2.455E+009 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       6.91e-006       0.579        1000       
   Water     45.3            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 988 hr

    Click to predict properties on the Chemicalize site


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