ChemSpider 2D Image | N-(3-{[(4-Chlorophenoxy)acetyl]amino}propyl)-6-methylnicotinamide | C18H20ClN3O3

N-(3-{[(4-Chlorophenoxy)acetyl]amino}propyl)-6-methylnicotinamide

  • Molecular FormulaC18H20ClN3O3
  • Average mass361.823 Da
  • Monoisotopic mass361.119324 Da
  • ChemSpider ID4999092

More details:

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

3-Pyridinecarboxamide, N-[3-[[2-(4-chlorophenoxy)acetyl]amino]propyl]-6-methyl- [ACD/Index Name]
N-(3-{[(4-Chlorophenoxy)acetyl]amino}propyl)-6-methylnicotinamide [ACD/IUPAC Name]
N-(3-{[(4-Chlorphenoxy)acetyl]amino}propyl)-6-methylnicotinamid [German] [ACD/IUPAC Name]
N-(3-{[2-(4-Chlorophénoxy)acétyl]amino}propyl)-6-méthylnicotinamide [French] [ACD/IUPAC Name]
2-(4-chlorophenoxy)-N-{3-[(6-methylpyridin-3-yl)formamido]propyl}acetamide
879034-14-7 [RN]
AC1O6CZI
AGN-PC-0LUEQB
CHEMBL1341804
HMS2904C04
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 14035653 [DBID]
ZINC04985670 [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: 643.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.9±3.0 kJ/mol
    Flash Point: 342.8±31.5 °C
    Index of Refraction: 1.573
    Molar Refractivity: 96.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.47
    ACD/LogD (pH 5.5): 2.24
    ACD/BCF (pH 5.5): 29.51
    ACD/KOC (pH 5.5): 386.60
    ACD/LogD (pH 7.4): 2.27
    ACD/BCF (pH 7.4): 31.09
    ACD/KOC (pH 7.4): 407.30
    Polar Surface Area: 80 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 49.2±3.0 dyne/cm
    Molar Volume: 291.6±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.42E-013  (Modified Grain method)
    Subcooled liquid VP: 2.37E-010 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):  47.83
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4981.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.381E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -14.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8452
   Biowin2 (Non-Linear Model)     :   0.9187
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7374  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5611  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3535
   Biowin6 (MITI Non-Linear Model):   0.0667
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8187
 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):  3.16E-008 Pa (2.37E-010 mm Hg)
  Log Koa (Koawin est  ): 16.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  94.9 
       Octanol/air (Koa) model:  9.95E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.4015 E-12 cm3/molecule-sec
      Half-Life =     0.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.843 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.329E+004
      Log Koc:  4.123 

 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 = 1.140 (BCF = 13.8)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.525E+012  hours   (3.135E+011 days)
    Half-Life from Model Lake : 8.209E+013  hours   (3.42E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       2.98e-006       7.68         1000       
   Water     14.2            4.32e+003    1000       
   Soil      85.7            8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 4.29e+003 hr

    Click to predict properties on the Chemicalize site


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