ChemSpider 2D Image | (2E)-N-[4-(4-Morpholinylmethyl)phenyl]-3-phenylacrylamide | C20H22N2O2

(2E)-N-[4-(4-Morpholinylmethyl)phenyl]-3-phenylacrylamide

  • Molecular FormulaC20H22N2O2
  • Average mass322.401 Da
  • Monoisotopic mass322.168121 Da
  • ChemSpider ID826557
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-N-[4-(4-Morpholinylmethyl)phenyl]-3-phenylacrylamid [German] [ACD/IUPAC Name]
(2E)-N-[4-(4-Morpholinylmethyl)phenyl]-3-phenylacrylamide [ACD/IUPAC Name]
(2E)-N-[4-(4-Morpholinylméthyl)phényl]-3-phénylacrylamide [French] [ACD/IUPAC Name]
(2E)-N-[4-(Morpholin-4-ylmethyl)phenyl]-3-phenylacrylamide
2-Propenamide, N-[4-(4-morpholinylmethyl)phenyl]-3-phenyl-, (2E)- [ACD/Index Name]
(2E)-N-[4-(morpholin-4-ylmethyl)phenyl]-3-phenylprop-2-enamide
(2E)-N-{4-[(morpholin-4-yl)methyl]phenyl}-3-phenylprop-2-enamide
(E)-N-(4-Morpholin-4-ylmethyl-phenyl)-3-phenyl-acrylamide
(E)-N-[4-(morpholin-4-ylmethyl)phenyl]-3-phenylprop-2-enamide
(E)-N-[4-(morpholinomethyl)phenyl]-3-phenyl-acrylamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS071597 [DBID]
AIDS-071597 [DBID]
MLS000591819 [DBID]
SMR000218802 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 526.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 272.3±30.1 °C
Index of Refraction: 1.649
Molar Refractivity: 97.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 5.05
ACD/KOC (pH 5.5): 51.23
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 64.99
ACD/KOC (pH 7.4): 658.80
Polar Surface Area: 42 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 55.7±3.0 dyne/cm
Molar Volume: 268.8±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-010  (Modified Grain method)
    Subcooled liquid VP: 2.73E-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):  73.25
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  626.05 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 :   5.46E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.593E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -13.651  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3797
   Biowin2 (Non-Linear Model)     :   0.0611
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1910  (months      )
   Biowin4 (Primary Survey Model) :   3.2952  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0942
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3390
 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):  3.64E-006 Pa (2.73E-008 mm Hg)
  Log Koa (Koawin est  ): 16.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.824 
       Octanol/air (Koa) model:  3.1E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.0492 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 225.7092 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.575 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.569 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): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4664
      Log Koc:  3.669 

 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 = 1.187 (BCF = 15.37)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  5.46E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.925E+012  hours   (8.023E+010 days)
    Half-Life from Model Lake :   2.1E+013  hours   (8.752E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       1.49e-007       1.1          1000       
   Water     15.3            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  0.119           1.3e+004     0          
     Persistence Time: 2.32e+003 hr




                    

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