ChemSpider 2D Image | MFCD02641944 | C19H17N3O4S2

MFCD02641944

  • Molecular FormulaC19H17N3O4S2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5263055

  • Double-bond stereo - Double-bond stereo

More details:

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

303107-39-3 [RN]
4-[(E)-{[(1,3-Benzothiazol-2-ylsulfanyl)acetyl]hydrazono}methyl]-2-methoxyphenyl acetate [ACD/IUPAC Name]
4-[(E)-{[(1,3-Benzothiazol-2-ylsulfanyl)acetyl]hydrazono}methyl]-2-methoxyphenyl-acetat [German] [ACD/IUPAC Name]
Acétate de 4-[(E)-{[2-(1,3-benzothiazol-2-ylsulfanyl)acétyl]hydrazono}méthyl]-2-méthoxyphényle [French] [ACD/IUPAC Name]
Acetic acid, 2-(2-benzothiazolylthio)-, 2-[(1E)-[4-(acetyloxy)-3-methoxyphenyl]methylene]hydrazide [ACD/Index Name]
MFCD02641944
[4-[(E)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] acetate
4-((2-(2-(Benzo[d]thiazol-2-ylthio)acetyl)hydrazono)methyl)-2-methoxyphenyl acetate
4-(2-((1,3-BENZOTHIAZOL-2-YLTHIO)AC)CARBOHYDRAZONOYL)-2-METHOXYPHENYL ACETATE
4-(2-((1,3-BENZOTHIAZOL-2-YLTHIO)ACETYL)CARBOHYDRAZONOYL)-2-METHOXYPHENYL ACETATE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-013  (Modified Grain method)
    Subcooled liquid VP: 4.89E-011 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):  7.409
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.588 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.076E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -16.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.934
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8558
   Biowin2 (Non-Linear Model)     :   0.9688
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3631  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5544  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1130
   Biowin6 (MITI Non-Linear Model):   0.0159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4179
 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):  6.52E-009 Pa (4.89E-011 mm Hg)
  Log Koa (Koawin est  ): 19.934
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  460 
       Octanol/air (Koa) model:  2.11E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.3780 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.332 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.156E+005
      Log Koc:  5.063 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.480E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.460  days   
  Kb Half-Life at pH 7:      94.598  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.572 (BCF = 37.34)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.698E+015  hours   (1.958E+014 days)
    Half-Life from Model Lake : 5.126E+016  hours   (2.136E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       6.41e-008       2.66         1000       
   Water     13              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.266           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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