ChemSpider 2D Image | 3-Bromo-N-[(1Z)-3-(4-morpholinyl)-3-oxo-1-(3-pyridinyl)-1-propen-2-yl]benzamide | C19H18BrN3O3

3-Bromo-N-[(1Z)-3-(4-morpholinyl)-3-oxo-1-(3-pyridinyl)-1-propen-2-yl]benzamide

  • Molecular FormulaC19H18BrN3O3
  • Average mass416.268 Da
  • Monoisotopic mass415.053131 Da
  • ChemSpider ID4504486

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Brom-N-[(1Z)-3-(4-morpholinyl)-3-oxo-1-(3-pyridinyl)-1-propen-2-yl]benzamid [German] [ACD/IUPAC Name]
3-Bromo-N-[(1Z)-3-(4-morpholinyl)-3-oxo-1-(3-pyridinyl)-1-propen-2-yl]benzamide [ACD/IUPAC Name]
3-Bromo-N-[(1Z)-3-(4-morpholinyl)-3-oxo-1-(3-pyridinyl)-1-propén-2-yl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-bromo-N-[(Z)-1-(4-morpholinylcarbonyl)-2-(3-pyridinyl)ethenyl]- [ACD/Index Name]
1164501-44-3 [RN]
3-BROMO-N-[(1Z)-3-(MORPHOLIN-4-YL)-3-OXO-1-(PYRIDIN-3-YL)PROP-1-EN-2-YL]BENZAMIDE
3-bromo-N-[(Z)-3-morpholin-4-yl-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
3-bromo-N-[1-(4-morpholinylcarbonyl)-2-(3-pyridinyl)vinyl]benzamide
3-Bromo-N-[1-(morpholine-4-carbonyl)-2-pyridin-3-yl-vinyl]-benzamide
AC1NT7B5
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/14270013 [DBID]
BAS 01850784 [DBID]
BIM-0043536.P001 [DBID]
MLS000562713 [DBID]
SMR000177141 [DBID]
ZINC04567342 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 689.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.1±3.0 kJ/mol
    Flash Point: 371.0±31.5 °C
    Index of Refraction: 1.645
    Molar Refractivity: 102.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.19
    ACD/LogD (pH 5.5): 1.63
    ACD/BCF (pH 5.5): 9.65
    ACD/KOC (pH 5.5): 166.53
    ACD/LogD (pH 7.4): 1.71
    ACD/BCF (pH 7.4): 11.75
    ACD/KOC (pH 7.4): 202.81
    Polar Surface Area: 72 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 59.3±3.0 dyne/cm
    Molar Volume: 282.6±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-012  (Modified Grain method)
    Subcooled liquid VP: 3.46E-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):  48.34
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6071e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.518E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -15.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.082
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3574
   Biowin2 (Non-Linear Model)     :   0.0139
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8120  (months      )
   Biowin4 (Primary Survey Model) :   3.4760  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0126
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2329
 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):  4.61E-008 Pa (3.46E-010 mm Hg)
  Log Koa (Koawin est  ): 17.082
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  65 
       Octanol/air (Koa) model:  2.96E+004 
   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 =  80.4356 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.596 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    :  4914
      Log Koc:  3.691 

 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 = 0.833 (BCF = 6.812)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.033E+013  hours   (2.514E+012 days)
    Half-Life from Model Lake : 6.582E+014  hours   (2.742E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       6.1e-007        2.57         1000       
   Water     23.4            1.44e+003    1000       
   Soil      76.5            2.88e+003    1000       
   Sediment  0.0912          1.3e+004     0          
     Persistence Time: 1.89e+003 hr

    Click to predict properties on the Chemicalize site


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