ChemSpider 2D Image | 4-(4-Fluorobenzoyl)-N-[3-(4-morpholinyl)propyl]-1H-pyrrole-2-carboxamide | C19H22FN3O3

4-(4-Fluorobenzoyl)-N-[3-(4-morpholinyl)propyl]-1H-pyrrole-2-carboxamide

  • Molecular FormulaC19H22FN3O3
  • Average mass359.395 Da
  • Monoisotopic mass359.164520 Da
  • ChemSpider ID2982815

More details:

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

1H-Pyrrole-2-carboxamide, 4-(4-fluorobenzoyl)-N-[3-(4-morpholinyl)propyl]- [ACD/Index Name]
4-(4-Fluorbenzoyl)-N-[3-(4-morpholinyl)propyl]-1H-pyrrol-2-carboxamid [German] [ACD/IUPAC Name]
4-(4-Fluorobenzoyl)-N-[3-(4-morpholinyl)propyl]-1H-pyrrole-2-carboxamide [ACD/IUPAC Name]
4-(4-Fluorobenzoyl)-N-[3-(4-morpholinyl)propyl]-1H-pyrrole-2-carboxamide [French] [ACD/IUPAC Name]
4-(4-fluorobenzoyl)-N-(3-morpholinopropyl)-1H-pyrrole-2-carboxamide
4-(4-fluorobenzoyl)-N-[3-(morpholin-4-yl)propyl]-1H-pyrrole-2-carboxamide
439111-51-0 [RN]
MFCD03012453 [MDL number]

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

Bionet1_004796 [DBID]
MLS000546908 [DBID]
SMR000180106 [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: 595.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.8±3.0 kJ/mol
    Flash Point: 314.0±30.1 °C
    Index of Refraction: 1.574
    Molar Refractivity: 95.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.73
    ACD/LogD (pH 5.5): -0.08
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.64
    ACD/LogD (pH 7.4): 1.40
    ACD/BCF (pH 7.4): 6.03
    ACD/KOC (pH 7.4): 109.72
    Polar Surface Area: 74 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 288.0±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-011  (Modified Grain method)
    Subcooled liquid VP: 2.63E-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):  132.5
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0238e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.675E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -18.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5692
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6578  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2281  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0978
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4305
 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):  3.51E-007 Pa (2.63E-009 mm Hg)
  Log Koa (Koawin est  ): 19.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.56 
       Octanol/air (Koa) model:  2.26E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.6189 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.618 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1351
      Log Koc:  3.131 

 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 = -0.086 (BCF = 0.8206)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.388E+016  hours   (2.245E+015 days)
    Half-Life from Model Lake : 5.878E+017  hours   (2.449E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       5.31e-011       1.24         1000       
   Water     26.4            4.32e+003    1000       
   Soil      73.5            8.64e+003    1000       
   Sediment  0.0946          3.89e+004    0          
     Persistence Time: 2.73e+003 hr

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