ChemSpider 2D Image | (2E)-N-[2-(4-Morpholinyl)ethyl]-3-(3-nitrophenyl)acrylamide | C15H19N3O4

(2E)-N-[2-(4-Morpholinyl)ethyl]-3-(3-nitrophenyl)acrylamide

  • Molecular FormulaC15H19N3O4
  • Average mass305.329 Da
  • Monoisotopic mass305.137543 Da
  • ChemSpider ID759946

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-[2-(4-Morpholinyl)ethyl]-3-(3-nitrophenyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N-[2-(4-Morpholinyl)ethyl]-3-(3-nitrophenyl)acrylamide [ACD/IUPAC Name]
(2E)-N-[2-(4-Morpholinyl)éthyl]-3-(3-nitrophényl)acrylamide [French] [ACD/IUPAC Name]
(2E)-N-[2-(Morpholin-4-yl)ethyl]-3-(3-nitrophenyl)acrylamide
2-Propenamide, N-[2-(4-morpholinyl)ethyl]-3-(3-nitrophenyl)-, (2E)- [ACD/Index Name]
(2E)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)acrylamide
(2E)-N-[2-(morpholin-4-yl)ethyl]-3-(3-nitrophenyl)prop-2-enamide
(E)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)prop-2-enamide
(E)-N-(2-morpholinoethyl)-3-(3-nitrophenyl)-2-propenamide
(E)-N-(2-morpholinoethyl)-3-(3-nitrophenyl)acrylamide
More...

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

BIM-0029471.P001 [DBID]
MLS000578169 [DBID]
SMR000186379 [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: 548.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.8±3.0 kJ/mol
    Flash Point: 285.3±30.1 °C
    Index of Refraction: 1.592
    Molar Refractivity: 83.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.11
    ACD/LogD (pH 5.5): 0.28
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 11.97
    ACD/LogD (pH 7.4): 1.23
    ACD/BCF (pH 7.4): 4.96
    ACD/KOC (pH 7.4): 106.27
    Polar Surface Area: 87 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 51.8±3.0 dyne/cm
    Molar Volume: 245.8±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) =  0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.09E-010  (Modified Grain method)
    Subcooled liquid VP: 7.26E-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):  2055
       log Kow used: 0.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3321e+005 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 :   1.03E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.777E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.42  (KowWin est)
  Log Kaw used:  -15.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.796
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0453
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0371  (months      )
   Biowin4 (Primary Survey Model) :   3.2065  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1176
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2348
 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):  9.68E-006 Pa (7.26E-008 mm Hg)
  Log Koa (Koawin est  ): 15.796
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.31 
       Octanol/air (Koa) model:  1.53E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.918 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 181.6823 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 184.3423 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.706 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.696 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1205
      Log Koc:  3.081 

 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: 0.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.933E+013  hours   (4.139E+012 days)
    Half-Life from Model Lake : 1.084E+015  hours   (4.515E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       2.05e-009       1.34         1000       
   Water     47.6            1.44e+003    1000       
   Soil      52.3            2.88e+003    1000       
   Sediment  0.095           1.3e+004     0          
     Persistence Time: 1.2e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement