ChemSpider 2D Image | N-[3-Chloro-4-(4-methyl-1-piperazinyl)phenyl]-3-methoxy-2-naphthamide | C23H24ClN3O2

N-[3-Chloro-4-(4-methyl-1-piperazinyl)phenyl]-3-methoxy-2-naphthamide

  • Molecular FormulaC23H24ClN3O2
  • Average mass409.909 Da
  • Monoisotopic mass409.155701 Da
  • ChemSpider ID2256657

More details:

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

2-Naphthalenecarboxamide, N-[3-chloro-4-(4-methyl-1-piperazinyl)phenyl]-3-methoxy- [ACD/Index Name]
N-[3-Chlor-4-(4-methyl-1-piperazinyl)phenyl]-3-methoxy-2-naphthamid [German] [ACD/IUPAC Name]
N-[3-Chloro-4-(4-méthyl-1-pipérazinyl)phényl]-3-méthoxy-2-naphtamide [French] [ACD/IUPAC Name]
N-[3-Chloro-4-(4-methyl-1-piperazinyl)phenyl]-3-methoxy-2-naphthamide [ACD/IUPAC Name]
N-[3-Chloro-4-(4-methylpiperazin-1-yl)phenyl]-3-methoxy-2-naphthamide
3-Methoxy-naphthalene-2-carboxylic acid [3-chloro-4-(4-methyl-piperazin-1-yl)-phenyl]-amide
838850-60-5 [RN]
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-3-methoxynaphthalene-2-carboxamide
N2-[3-chloro-4-(4-methylpiperazino)phenyl]-3-methoxy-2-naphthamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 532.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.8±3.0 kJ/mol
    Flash Point: 275.5±30.1 °C
    Index of Refraction: 1.660
    Molar Refractivity: 118.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.66
    ACD/LogD (pH 5.5): 2.75
    ACD/BCF (pH 5.5): 26.86
    ACD/KOC (pH 5.5): 112.94
    ACD/LogD (pH 7.4): 4.29
    ACD/BCF (pH 7.4): 931.98
    ACD/KOC (pH 7.4): 3919.00
    Polar Surface Area: 45 Å2
    Polarizability: 47.1±0.5 10-24cm3
    Surface Tension: 54.3±3.0 dyne/cm
    Molar Volume: 321.7±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.9E-013  (Modified Grain method)
    Subcooled liquid VP: 1.77E-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):  0.4988
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.53376 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.380E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -15.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.366
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3015
   Biowin2 (Non-Linear Model)     :   0.0129
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4648  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7975  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1953
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6038
 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):  2.36E-008 Pa (1.77E-010 mm Hg)
  Log Koa (Koawin est  ): 19.366
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  127 
       Octanol/air (Koa) model:  5.7E+006 
   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 = 174.5692 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.735 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    :  7.092E+004
      Log Koc:  4.851 

 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 = 2.660 (BCF = 457.1)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.919E+013  hours   (2.049E+012 days)
    Half-Life from Model Lake : 5.366E+014  hours   (2.236E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       3.35e-007       1.47         1000       
   Water     3.71            4.32e+003    1000       
   Soil      92.3            8.64e+003    1000       
   Sediment  4.01            3.89e+004    0          
     Persistence Time: 8.43e+003 hr

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