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Search term: BSNNGWKKNANMFS (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2-(1-Oxo-4-phenyl-2(1H)-phthalazinyl)-N-[4-(1-piperidinylcarbonyl)phenyl]acetamide | C28H26N4O3

2-(1-Oxo-4-phenyl-2(1H)-phthalazinyl)-N-[4-(1-piperidinylcarbonyl)phenyl]acetamide

  • Molecular FormulaC28H26N4O3
  • Average mass466.531 Da
  • Monoisotopic mass466.200500 Da
  • ChemSpider ID921076

More details:

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

2(1H)-Phthalazineacetamide, 1-oxo-4-phenyl-N-[4-(1-piperidinylcarbonyl)phenyl]- [ACD/Index Name]
2-(1-Oxo-4-phényl-2(1H)-phtalazinyl)-N-[4-(1-pipéridinylcarbonyl)phényl]acétamide [French] [ACD/IUPAC Name]
2-(1-Oxo-4-phenyl-2(1H)-phthalazinyl)-N-[4-(1-piperidinylcarbonyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-(1-Oxo-4-phenyl-2(1H)-phthalazinyl)-N-[4-(1-piperidinylcarbonyl)phenyl]acetamide [ACD/IUPAC Name]
2-(1-Oxo-4-phenyl-1H-phthalazin-2-yl)-N-[4-(piperidine-1-carbonyl)-phenyl]-acetamide
2-(1-oxo-4-phenylphthalazin-2(1H)-yl)-N-[4-(piperidin-1-ylcarbonyl)phenyl]acetamide
2-(1-oxo-4-phenylphthalazin-2-yl)-N-[4-(piperidine-1-carbonyl)phenyl]acetamide
684234-93-3 [RN]

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

BAS 05462963 [DBID]
EU-0081469 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.669
    Molar Refractivity: 135.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.89
    ACD/LogD (pH 5.5): 3.23
    ACD/BCF (pH 5.5): 167.96
    ACD/KOC (pH 5.5): 1362.71
    ACD/LogD (pH 7.4): 3.23
    ACD/BCF (pH 7.4): 167.96
    ACD/KOC (pH 7.4): 1362.71
    Polar Surface Area: 82 Å2
    Polarizability: 53.7±0.5 10-24cm3
    Surface Tension: 54.4±7.0 dyne/cm
    Molar Volume: 363.1±7.0 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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  727.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-017  (Modified Grain method)
    Subcooled liquid VP: 3E-014 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):  10.12
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.095705 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.856E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -16.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.490
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0738
   Biowin2 (Non-Linear Model)     :   0.9725
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0818  (months      )
   Biowin4 (Primary Survey Model) :   3.5904  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1677
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8962
 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):  4E-012 Pa (3E-014 mm Hg)
  Log Koa (Koawin est  ): 18.490
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5E+005 
       Octanol/air (Koa) model:  7.59E+005 
   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 =  66.0620 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.943 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    :  2.257E+005
      Log Koc:  5.353 

 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 = 1.160 (BCF = 14.47)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.08E+014  hours   (2.533E+013 days)
    Half-Life from Model Lake : 6.633E+015  hours   (2.764E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       0.000933        3.89         1000       
   Water     15.7            1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  0.116           1.3e+004     0          
     Persistence Time: 2.29e+003 hr

    Click to predict properties on the Chemicalize site


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