ChemSpider 2D Image | MFCD01944481 | C22H27N3O3S

MFCD01944481

  • Molecular FormulaC22H27N3O3S
  • Average mass413.533 Da
  • Monoisotopic mass413.177307 Da
  • ChemSpider ID1597146

  • Double-bond stereo - Double-bond stereo

More details:

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

4-Methyl-N-[(1Z)-3-{[3-(4-morpholinyl)propyl]amino}-3-oxo-1-(2-thienyl)-1-propen-2-yl]benzamid [German] [ACD/IUPAC Name]
4-Methyl-N-[(1Z)-3-{[3-(4-morpholinyl)propyl]amino}-3-oxo-1-(2-thienyl)-1-propen-2-yl]benzamide [ACD/IUPAC Name]
4-Méthyl-N-[(1Z)-3-{[3-(4-morpholinyl)propyl]amino}-3-oxo-1-(2-thiényl)-1-propén-2-yl]benzamide [French] [ACD/IUPAC Name]
4-Methyl-N-[(1Z)-3-{[3-(morpholin-4-yl)propyl]amino}-3-oxo-1-(2-thienyl)prop-1-en-2-yl]benzamide
Benzamide, 4-methyl-N-[(Z)-1-[[[3-(4-morpholinyl)propyl]amino]carbonyl]-2-(2-thienyl)ethenyl]- [ACD/Index Name]
MFCD01944481
(2Z)-2-[(4-methylphenyl)carbonylamino]-N-(3-morpholin-4-ylpropyl)-3-(2-thienyl)prop-2-enamide
(2Z)-2-[(4-methylphenyl)formamido]-N-[3-(morpholin-4-yl)propyl]-3-(thiophen-2-yl)prop-2-enamide
327979-75-9 [RN]
4-ME-N-(1-(((3-(4-MORPHOLINYL)PR)AMINO)CARBONYL)-2-(2-THIENYL)VINYL)BENZAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02234450 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 707.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 103.5±3.0 kJ/mol
    Flash Point: 381.6±32.9 °C
    Index of Refraction: 1.606
    Molar Refractivity: 117.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.15
    ACD/LogD (pH 5.5): 0.51
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.92
    ACD/LogD (pH 7.4): 1.98
    ACD/BCF (pH 7.4): 16.70
    ACD/KOC (pH 7.4): 229.03
    Polar Surface Area: 99 Å2
    Polarizability: 46.6±0.5 10-24cm3
    Surface Tension: 50.7±3.0 dyne/cm
    Molar Volume: 340.7±3.0 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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.14E-015  (Modified Grain method)
    Subcooled liquid VP: 4.76E-012 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):  14.2
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12845 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.08E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.736E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -15.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.060
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4730
   Biowin2 (Non-Linear Model)     :   0.0720
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8386  (months      )
   Biowin4 (Primary Survey Model) :   3.2957  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0159
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1472
 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):  6.35E-010 Pa (4.76E-012 mm Hg)
  Log Koa (Koawin est  ): 18.060
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.73E+003 
       Octanol/air (Koa) model:  2.82E+005 
   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 = 200.6112 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  1.705E+004
      Log Koc:  4.232 

 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 = 1.328 (BCF = 21.31)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  9.08E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.311E+014  hours   (5.464E+012 days)
    Half-Life from Model Lake :  1.43E+015  hours   (5.96E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       1.88e-005       1.17         1000       
   Water     13.3            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  0.147           1.3e+004     0          
     Persistence Time: 2.47e+003 hr

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