ChemSpider 2D Image | N-[3-(4-Morpholinyl)propyl]-4-(phenylacetyl)-1H-pyrrole-2-carboxamide | C20H25N3O3

N-[3-(4-Morpholinyl)propyl]-4-(phenylacetyl)-1H-pyrrole-2-carboxamide

  • Molecular FormulaC20H25N3O3
  • Average mass355.431 Da
  • Monoisotopic mass355.189606 Da
  • ChemSpider ID3076234

More details:

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

1H-Pyrrole-2-carboxamide, N-[3-(4-morpholinyl)propyl]-4-(2-phenylacetyl)- [ACD/Index Name]
N-[3-(4-Morpholinyl)propyl]-4-(2-phénylacétyl)-1H-pyrrole-2-carboxamide [French] [ACD/IUPAC Name]
N-[3-(4-Morpholinyl)propyl]-4-(phenylacetyl)-1H-pyrrol-2-carboxamid [German] [ACD/IUPAC Name]
N-[3-(4-Morpholinyl)propyl]-4-(phenylacetyl)-1H-pyrrole-2-carboxamide [ACD/IUPAC Name]
439120-82-8 [RN]
MFCD03012382 [MDL number]
N-(3-morpholinopropyl)-4-(2-phenylacetyl)-1H-pyrrole-2-carboxamide
N-[3-(morpholin-4-yl)propyl]-4-(2-phenylacetyl)-1H-pyrrole-2-carboxamide

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

Bionet1_004720 [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: 606.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.2±3.0 kJ/mol
    Flash Point: 320.8±31.5 °C
    Index of Refraction: 1.584
    Molar Refractivity: 99.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.51
    ACD/LogD (pH 5.5): 0.08
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.46
    ACD/LogD (pH 7.4): 1.57
    ACD/BCF (pH 7.4): 8.09
    ACD/KOC (pH 7.4): 135.15
    Polar Surface Area: 74 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 50.3±3.0 dyne/cm
    Molar Volume: 297.9±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.66E-012  (Modified Grain method)
    Subcooled liquid VP: 1.13E-009 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):  131
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29142 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.21E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.021E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -18.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4254
   Biowin2 (Non-Linear Model)     :   0.0441
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0207  (months      )
   Biowin4 (Primary Survey Model) :   3.1568  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0447
   Biowin6 (MITI Non-Linear Model):   0.0178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4295
 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):  1.51E-007 Pa (1.13E-009 mm Hg)
  Log Koa (Koawin est  ): 20.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.9 
       Octanol/air (Koa) model:  6.93E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.9380 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.608 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1507
      Log Koc:  3.178 

 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 = -0.060 (BCF = 0.8715)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  7.21E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.531E+017  hours   (6.379E+015 days)
    Half-Life from Model Lake :  1.67E+018  hours   (6.959E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       6.74e-011       1.22         1000       
   Water     24.9            1.44e+003    1000       
   Soil      75              2.88e+003    1000       
   Sediment  0.0899          1.3e+004     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


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