ChemSpider 2D Image | N'-[(E)-{3-Ethoxy-4-[2-(4-morpholinyl)ethoxy]phenyl}methylene]-4-methoxybenzenesulfonohydrazide | C22H29N3O6S

N'-[(E)-{3-Ethoxy-4-[2-(4-morpholinyl)ethoxy]phenyl}methylene]-4-methoxybenzenesulfonohydrazide

  • Molecular FormulaC22H29N3O6S
  • Average mass463.547 Da
  • Monoisotopic mass463.177704 Da
  • ChemSpider ID4505458

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzenesulfonic acid, 4-methoxy-, 2-[(1E)-[3-ethoxy-4-[2-(4-morpholinyl)ethoxy]phenyl]methylene]hydrazide [ACD/Index Name]
N'-[(E)-{3-Ethoxy-4-[2-(4-morpholinyl)ethoxy]phenyl}methylen]-4-methoxybenzolsulfonohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-{3-Ethoxy-4-[2-(4-morpholinyl)ethoxy]phenyl}methylene]-4-methoxybenzenesulfonohydrazide [ACD/IUPAC Name]
N'-[(E)-{3-Éthoxy-4-[2-(4-morpholinyl)éthoxy]phényl}méthylène]-4-méthoxybenzènesulfonohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-{3-Ethoxy-4-[2-(morpholin-4-yl)ethoxy]phenyl}methylene]-4-methoxybenzenesulfonohydrazide
{(1E)-2-[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-1-azavinyl}[(4-methoxyphenyl)sulfonyl]amine
MFCD01993857
N-[(E)-[3-ETHOXY-4-(2-MORPHOLIN-4-YLETHOXY)PHENYL]METHYLIDENEAMINO]-4-METHOXYBENZENESULFONAMIDE
N'-[(E)-{3-ethoxy-4-[2-(morpholin-4-yl)ethoxy]phenyl}methylidene]-4-methoxybenzenesulfonohydrazide
N`-[(1E)-{3-ETHOXY-4-[2-(MORPHOLIN-4-YL)ETHOXY]PHENYL}METHYLIDENE]-4-METHOXYBENZENE-1-SULFONOHYDRAZIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0018124.P001 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 626.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.7±3.0 kJ/mol
    Flash Point: 332.4±34.3 °C
    Index of Refraction: 1.578
    Molar Refractivity: 121.3±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 3.41
    ACD/LogD (pH 5.5): 1.86
    ACD/BCF (pH 5.5): 9.10
    ACD/KOC (pH 5.5): 92.19
    ACD/LogD (pH 7.4): 2.74
    ACD/BCF (pH 7.4): 69.27
    ACD/KOC (pH 7.4): 701.38
    Polar Surface Area: 107 Å2
    Polarizability: 48.1±0.5 10-24cm3
    Surface Tension: 46.7±7.0 dyne/cm
    Molar Volume: 365.6±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.53E-013  (Modified Grain method)
    Subcooled liquid VP: 2.39E-010 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):  26.92
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.669 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.933E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -14.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3700
   Biowin2 (Non-Linear Model)     :   0.0772
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7369  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1126  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1111
   Biowin6 (MITI Non-Linear Model):   0.0114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1581
 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):  3.19E-008 Pa (2.39E-010 mm Hg)
  Log Koa (Koawin est  ): 16.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  94.1 
       Octanol/air (Koa) model:  4.62E+003 
   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 = 235.8996 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.544 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    :  1.12E+005
      Log Koc:  5.049 

 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 = 0.794 (BCF = 6.228)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.116E+013  hours   (4.648E+011 days)
    Half-Life from Model Lake : 1.217E+014  hours   (5.071E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       3.38e-006       1.09         1000       
   Water     25              4.32e+003    1000       
   Soil      74.9            8.64e+003    1000       
   Sediment  0.0946          3.89e+004    0          
     Persistence Time: 2.85e+003 hr

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