ChemSpider 2D Image | N-[(1Z)-1-[4-(Dimethylamino)phenyl]-3-{[3-(4-morpholinyl)propyl]amino}-3-oxo-1-propen-2-yl]benzamide | C25H32N4O3

N-[(1Z)-1-[4-(Dimethylamino)phenyl]-3-{[3-(4-morpholinyl)propyl]amino}-3-oxo-1-propen-2-yl]benzamide

  • Molecular FormulaC25H32N4O3
  • Average mass436.547 Da
  • Monoisotopic mass436.247437 Da
  • ChemSpider ID4668973

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzamide, N-[(Z)-2-[4-(dimethylamino)phenyl]-1-[[[3-(4-morpholinyl)propyl]amino]carbonyl]ethenyl]- [ACD/Index Name]
N-[(1Z)-1-[4-(Dimethylamino)phenyl]-3-{[3-(4-morpholinyl)propyl]amino}-3-oxo-1-propen-2-yl]benzamid [German] [ACD/IUPAC Name]
N-[(1Z)-1-[4-(Dimethylamino)phenyl]-3-{[3-(4-morpholinyl)propyl]amino}-3-oxo-1-propen-2-yl]benzamide [ACD/IUPAC Name]
N-[(1Z)-1-[4-(Diméthylamino)phényl]-3-{[3-(4-morpholinyl)propyl]amino}-3-oxo-1-propén-2-yl]benzamide [French] [ACD/IUPAC Name]
(2Z)-3-[4-(dimethylamino)phenyl]-N-(3-morpholin-4-ylpropyl)-2-(phenylcarbonylamino)prop-2-enamide
469879-53-6 [RN]
N-[(1Z)-1-[4-(dimethylamino)phenyl]-3-{[3-(morpholin-4-yl)propyl]amino}-3-oxoprop-1-en-2-yl]benzamide
N-[(Z)-1-[4-(dimethylamino)phenyl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide
N-[2-[4-(dimethylamino)phenyl]-1-({[3-(4-morpholinyl)propyl]amino}carbonyl)vinyl]benzamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 724.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 105.7±3.0 kJ/mol
    Flash Point: 391.7±32.9 °C
    Index of Refraction: 1.606
    Molar Refractivity: 128.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.38
    ACD/LogD (pH 5.5): 0.50
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.60
    ACD/LogD (pH 7.4): 1.98
    ACD/BCF (pH 7.4): 16.89
    ACD/KOC (pH 7.4): 229.99
    Polar Surface Area: 74 Å2
    Polarizability: 51.0±0.5 10-24cm3
    Surface Tension: 49.8±3.0 dyne/cm
    Molar Volume: 373.0±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  662.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-015  (Modified Grain method)
    Subcooled liquid VP: 1.67E-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):  14.8
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48803 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.724E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -17.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.446
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3302
   Biowin2 (Non-Linear Model)     :   0.0202
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6298  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0479  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1934
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.9821
 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):  2.23E-010 Pa (1.67E-012 mm Hg)
  Log Koa (Koawin est  ): 19.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35E+004 
       Octanol/air (Koa) model:  6.85E+006 
   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 = 389.4048 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.777 Min
   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    :  9042
      Log Koc:  3.956 

 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 = 1.182 (BCF = 15.21)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.076E+015  hours   (2.115E+014 days)
    Half-Life from Model Lake : 5.537E+016  hours   (2.307E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       8.23e-007       0.628        1000       
   Water     13.3            4.32e+003    1000       
   Soil      86.6            8.64e+003    1000       
   Sediment  0.107           3.89e+004    0          
     Persistence Time: 4.48e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement