ChemSpider 2D Image | (2E)-2-{3-Methoxy-4-[2-(4-morpholinyl)-2-oxoethoxy]benzylidene}hydrazinecarbothioamide | C15H20N4O4S

(2E)-2-{3-Methoxy-4-[2-(4-morpholinyl)-2-oxoethoxy]benzylidene}hydrazinecarbothioamide

  • Molecular FormulaC15H20N4O4S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5280638

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-{3-Methoxy-4-[2-(4-morpholinyl)-2-oxoethoxy]benzyliden}hydrazincarbothioamid [German] [ACD/IUPAC Name]
(2E)-2-{3-Methoxy-4-[2-(4-morpholinyl)-2-oxoethoxy]benzylidene}hydrazinecarbothioamide [ACD/IUPAC Name]
(2E)-2-{3-Méthoxy-4-[2-(4-morpholinyl)-2-oxoéthoxy]benzylidène}hydrazinecarbothioamide [French] [ACD/IUPAC Name]
Hydrazinecarbothioamide, 2-[[3-methoxy-4-[2-(4-morpholinyl)-2-oxoethoxy]phenyl]methylene]-, (2E)- [ACD/Index Name]
(2E)-2-{3-methoxy-4-[2-(morpholin-4-yl)-2-oxoethoxy]benzylidene}hydrazinecarbothioamide
(E)-({3-METHOXY-4-[2-(MORPHOLIN-4-YL)-2-OXOETHOXY]PHENYL}METHYLIDENE)AMINOTHIOUREA
[(E)-({3-METHOXY-4-[2-(MORPHOLIN-4-YL)-2-OXOETHOXY]PHENYL}METHYLIDENE)AMINO]THIOUREA
[(E)-[3-METHOXY-4-(2-MORPHOLIN-4-YL-2-OXOETHOXY)PHENYL]METHYLIDENEAMINO]THIOUREA
3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzaldehyde thiosemicarbazone
3-methoxy-4-[2-(4-morpholinyl)-2-oxoethoxy]benzaldehyde thiosemicarbazone

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) =  -0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-010  (Modified Grain method)
    Subcooled liquid VP: 2.52E-008 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):  341
       log Kow used: -0.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5173.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.24E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.400E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.08  (KowWin est)
  Log Kaw used:  -15.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9165
   Biowin2 (Non-Linear Model)     :   0.9885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1871  (months      )
   Biowin4 (Primary Survey Model) :   3.8947  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4525
   Biowin6 (MITI Non-Linear Model):   0.2108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9877
 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):  3.36E-006 Pa (2.52E-008 mm Hg)
  Log Koa (Koawin est  ): 15.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.893 
       Octanol/air (Koa) model:  1.18E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.9947 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.672 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  120
      Log Koc:  2.079 

 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: -0.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.24E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.592E+014  hours   (1.08E+013 days)
    Half-Life from Model Lake : 2.828E+015  hours   (1.178E+014 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       2.47e-009       1.34         1000       
   Water     48.9            1.44e+003    1000       
   Soil      51              2.88e+003    1000       
   Sediment  0.0958          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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