ChemSpider 2D Image | 2-Chloro-N-[4-(4-morpholinyl)phenyl]nicotinamide | C16H16ClN3O2

2-Chloro-N-[4-(4-morpholinyl)phenyl]nicotinamide

  • Molecular FormulaC16H16ClN3O2
  • Average mass317.770 Da
  • Monoisotopic mass317.093109 Da
  • ChemSpider ID981679

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

2-Chlor-N-[4-(4-morpholinyl)phenyl]nicotinamid [German] [ACD/IUPAC Name]
2-Chloro-N-[4-(4-morpholinyl)phenyl]nicotinamide [ACD/IUPAC Name]
2-Chloro-N-[4-(4-morpholinyl)phényl]nicotinamide [French] [ACD/IUPAC Name]
2-Chloro-N-[4-(morpholin-4-yl)phenyl]nicotinamide
3-Pyridinecarboxamide, 2-chloro-N-[4-(4-morpholinyl)phenyl]- [ACD/Index Name]
2-chloro-N-(4-morpholin-4-ylphenyl)nicotinamide
2-Chloro-N-(4-morpholin-4-yl-phenyl)-nicotinamide
2-chloro-N-(4-morpholin-4-ylphenyl)pyridine-3-carboxamide
2-chloro-N-[4-(morpholin-4-yl)phenyl]pyridine-3-carboxamide
585523-80-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03350236 [DBID]
ZINC00908787 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 450.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.9±3.0 kJ/mol
    Flash Point: 226.2±28.7 °C
    Index of Refraction: 1.643
    Molar Refractivity: 85.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.12
    ACD/LogD (pH 5.5): 1.52
    ACD/BCF (pH 5.5): 7.42
    ACD/KOC (pH 5.5): 126.64
    ACD/LogD (pH 7.4): 1.73
    ACD/BCF (pH 7.4): 12.17
    ACD/KOC (pH 7.4): 207.71
    Polar Surface Area: 54 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 60.1±3.0 dyne/cm
    Molar Volume: 236.8±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.56E-010  (Modified Grain method)
    Subcooled liquid VP: 6.24E-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):  210
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1108.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.14E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.505E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -12.478  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0832
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7585  (months      )
   Biowin4 (Primary Survey Model) :   3.1129  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0809
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9732
 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):  8.32E-006 Pa (6.24E-008 mm Hg)
  Log Koa (Koawin est  ): 14.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.361 
       Octanol/air (Koa) model:  65.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.929 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.7218 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.846 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  696.4
      Log Koc:  2.843 

 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 = 0.799 (BCF = 6.294)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  8.14E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.282E+011  hours   (5.342E+009 days)
    Half-Life from Model Lake : 1.399E+012  hours   (5.828E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       1.22e-006       1.69         1000       
   Water     24.2            1.44e+003    1000       
   Soil      75.7            2.88e+003    1000       
   Sediment  0.0904          1.3e+004     0          
     Persistence Time: 1.85e+003 hr

    Click to predict properties on the Chemicalize site


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