ChemSpider 2D Image | (2-Methoxy-5-{[4-(4-methylphenyl)-1-phthalazinyl]amino}phenyl)(1-piperidinyl)methanone | C28H28N4O2

(2-Methoxy-5-{[4-(4-methylphenyl)-1-phthalazinyl]amino}phenyl)(1-piperidinyl)methanone

  • Molecular FormulaC28H28N4O2
  • Average mass452.547 Da
  • Monoisotopic mass452.221222 Da
  • ChemSpider ID4916411

More details:

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

(2-Méthoxy-5-{[4-(4-méthylphényl)-1-phtalazinyl]amino}phényl)(1-pipéridinyl)méthanone [French] [ACD/IUPAC Name]
(2-Methoxy-5-{[4-(4-methylphenyl)-1-phthalazinyl]amino}phenyl)(1-piperidinyl)methanon [German] [ACD/IUPAC Name]
(2-Methoxy-5-{[4-(4-methylphenyl)-1-phthalazinyl]amino}phenyl)(1-piperidinyl)methanone [ACD/IUPAC Name]
[2-methoxy-5-[[4-(4-methylphenyl)-1-phthalazinyl]amino]phenyl]-(1-piperidinyl)methanone
Methanone, [2-methoxy-5-[[4-(4-methylphenyl)-1-phthalazinyl]amino]phenyl]-1-piperidinyl- [ACD/Index Name]
(2-methoxy-5-{[4-(4-methylphenyl)phthalazin-1-yl]amino}phenyl)(piperidin-1-yl)methanone
[2-Methoxy-5-(4-p-tolyl-phthalazin-1-ylamino)-phenyl]-piperidin-1-yl-methanone
[2-methoxy-5-[[4-(4-methylphenyl)phthalazin-1-yl]amino]phenyl]-piperidin-1-ylmethanone
797020-64-5 [RN]

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

MLS000591873 [DBID]
SMR000218495 [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: 696.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.0±3.0 kJ/mol
    Flash Point: 374.8±31.5 °C
    Index of Refraction: 1.662
    Molar Refractivity: 135.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.86
    ACD/LogD (pH 5.5): 4.76
    ACD/BCF (pH 5.5): 2224.48
    ACD/KOC (pH 5.5): 7751.52
    ACD/LogD (pH 7.4): 4.93
    ACD/BCF (pH 7.4): 3266.34
    ACD/KOC (pH 7.4): 11382.01
    Polar Surface Area: 67 Å2
    Polarizability: 53.8±0.5 10-24cm3
    Surface Tension: 57.8±3.0 dyne/cm
    Molar Volume: 366.7±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) =  5.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  678.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.9E-016  (Modified Grain method)
    Subcooled liquid VP: 6.18E-013 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):  0.01731
       log Kow used: 5.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1112 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.60E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.030E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.76  (KowWin est)
  Log Kaw used:  -16.640  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6951
   Biowin2 (Non-Linear Model)     :   0.5479
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8769  (months      )
   Biowin4 (Primary Survey Model) :   3.3004  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2392
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9327
 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):  8.24E-011 Pa (6.18E-013 mm Hg)
  Log Koa (Koawin est  ): 22.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.64E+004 
       Octanol/air (Koa) model:  6.17E+009 
   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 = 111.9364 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.147 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    :  4.316E+005
      Log Koc:  5.635 

 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 = 3.735 (BCF = 5431)
       log Kow used: 5.76 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.224E+015  hours   (9.267E+013 days)
    Half-Life from Model Lake : 2.426E+016  hours   (1.011E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              90.80  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.04  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       5.06e-006       2.29         1000       
   Water     3.08            1.44e+003    1000       
   Soil      54.8            2.88e+003    1000       
   Sediment  42.1            1.3e+004     0          
     Persistence Time: 4.8e+003 hr

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