ChemSpider 2D Image | 4-[(E)-(Carbamothioylhydrazono)methyl]-2-methoxyphenyl acetate | C11H13N3O3S

4-[(E)-(Carbamothioylhydrazono)methyl]-2-methoxyphenyl acetate

  • Molecular FormulaC11H13N3O3S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5268020

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(E)-(Carbamothioylhydrazono)methyl]-2-methoxyphenyl acetate [ACD/IUPAC Name]
4-[(E)-(Carbamothioylhydrazono)methyl]-2-methoxyphenyl-acetat [German] [ACD/IUPAC Name]
4-{(E)-[(aminocarbonothioyl)hydrazono]methyl}-2-methoxyphenyl acetate
Acétate de 4-[(E)-(carbamothioylhydrazono)méthyl]-2-méthoxyphényle [French] [ACD/IUPAC Name]
Hydrazinecarbothioamide, 2-[[4-(acetyloxy)-3-methoxyphenyl]methylene]-, (2E)- [ACD/Index Name]
[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] acetate
181149-46-2 [RN]
4-[(1E)-[(CARBAMOTHIOYLAMINO)IMINO]METHYL]-2-METHOXYPHENYL ACETATE
4-[(E)-(2-carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl acetate
4-[2-(aminocarbonothioyl)carbonohydrazonoyl]-2-methoxyphenyl acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS043617 [DBID]
AIDS-043617 [DBID]
AN-329/40168494 [DBID]
BAS 00324467 [DBID]

    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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.11E-007  (Modified Grain method)
    Subcooled liquid VP: 1.35E-005 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):  722.6
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  326.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.947E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -9.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.663
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1365
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6363  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9736  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5982
   Biowin6 (MITI Non-Linear Model):   0.5313
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2057
 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):  0.0018 Pa (1.35E-005 mm Hg)
  Log Koa (Koawin est  ): 10.663
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00167 
       Octanol/air (Koa) model:  0.0113 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0568 
       Mackay model           :  0.118 
       Octanol/air (Koa) model:  0.475 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.2849 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.033 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0872 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  127
      Log Koc:  2.104 

 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 = 0.579 (BCF = 3.79)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.939E+007  hours   (1.641E+006 days)
    Half-Life from Model Lake : 4.297E+008  hours   (1.791E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.000282        2.07         1000       
   Water     29.7            900          1000       
   Soil      70.2            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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