ChemSpider 2D Image | N-[5-(4-Methoxy-1-phthalazinyl)-2-(1-piperidinyl)phenyl]butanamide | C24H28N4O2

N-[5-(4-Methoxy-1-phthalazinyl)-2-(1-piperidinyl)phenyl]butanamide

  • Molecular FormulaC24H28N4O2
  • Average mass404.505 Da
  • Monoisotopic mass404.221222 Da
  • ChemSpider ID2226189

More details:

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

Butanamide, N-[5-(4-methoxy-1-phthalazinyl)-2-(1-piperidinyl)phenyl]- [ACD/Index Name]
N-[5-(4-Méthoxy-1-phtalazinyl)-2-(1-pipéridinyl)phényl]butanamide [French] [ACD/IUPAC Name]
N-[5-(4-Methoxy-1-phthalazinyl)-2-(1-piperidinyl)phenyl]butanamid [German] [ACD/IUPAC Name]
N-[5-(4-Methoxy-1-phthalazinyl)-2-(1-piperidinyl)phenyl]butanamide [ACD/IUPAC Name]
701246-36-8 [RN]
N-[5-(4-methoxyphthalazin-1-yl)-2-(piperidin-1-yl)phenyl]butanamide
N-[5-(4-methoxyphthalazin-1-yl)-2-piperidin-1-ylphenyl]butanamide

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

MLS000536862 [DBID]
SMR000143499 [DBID]
ZINC04168400 [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: 673.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 98.9±3.0 kJ/mol
    Flash Point: 361.1±31.5 °C
    Index of Refraction: 1.628
    Molar Refractivity: 119.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.82
    ACD/LogD (pH 5.5): 4.02
    ACD/BCF (pH 5.5): 660.48
    ACD/KOC (pH 5.5): 3573.30
    ACD/LogD (pH 7.4): 4.05
    ACD/BCF (pH 7.4): 698.46
    ACD/KOC (pH 7.4): 3778.74
    Polar Surface Area: 67 Å2
    Polarizability: 47.5±0.5 10-24cm3
    Surface Tension: 55.0±3.0 dyne/cm
    Molar Volume: 337.6±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.6E-015  (Modified Grain method)
    Subcooled liquid VP: 3.32E-012 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):  0.1416
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.97604 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.729E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -13.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.844
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6918
   Biowin2 (Non-Linear Model)     :   0.4953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9381  (months      )
   Biowin4 (Primary Survey Model) :   3.2587  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0015
   Biowin6 (MITI Non-Linear Model):   0.0077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0039
 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):  4.43E-010 Pa (3.32E-012 mm Hg)
  Log Koa (Koawin est  ): 18.844
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.78E+003 
       Octanol/air (Koa) model:  1.71E+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 =  92.7597 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.384 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    :  9.969E+004
      Log Koc:  4.999 

 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 = 3.183 (BCF = 1526)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.84E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.067E+012  hours   (1.278E+011 days)
    Half-Life from Model Lake : 3.345E+013  hours   (1.394E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  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       0.000793        2.77         1000       
   Water     6.04            1.44e+003    1000       
   Soil      73.9            2.88e+003    1000       
   Sediment  20.1            1.3e+004     0          
     Persistence Time: 3.52e+003 hr

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