ChemSpider 2D Image | 3-[4-(4-Chlorophenyl)-1-oxo-2(1H)-phthalazinyl]-N-(2-naphthyl)propanamide | C27H20ClN3O2

3-[4-(4-Chlorophenyl)-1-oxo-2(1H)-phthalazinyl]-N-(2-naphthyl)propanamide

  • Molecular FormulaC27H20ClN3O2
  • Average mass453.920 Da
  • Monoisotopic mass453.124420 Da
  • ChemSpider ID1455899

More details:

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

2(1H)-Phthalazinepropanamide, 4-(4-chlorophenyl)-N-2-naphthalenyl-1-oxo- [ACD/Index Name]
3-[4-(4-Chlorophényl)-1-oxo-2(1H)-phtalazinyl]-N-(2-naphtyl)propanamide [French] [ACD/IUPAC Name]
3-[4-(4-Chlorophenyl)-1-oxo-2(1H)-phthalazinyl]-N-(2-naphthyl)propanamide [ACD/IUPAC Name]
3-[4-(4-Chlorophenyl)-1-oxophthalazin-2(1H)-yl]-N-(2-naphthyl)propanamide
3-[4-(4-Chlorphenyl)-1-oxo-2(1H)-phthalazinyl]-N-(2-naphthyl)propanamid [German] [ACD/IUPAC Name]
3-(4-(4-chlorophenyl)-1-oxo-2(1H)-phthalazinyl)-N-(2-naphthyl)propanamide
3-[4-(4-Chloro-phenyl)-1-oxo-1H-phthalazin-2-yl]-N-naphthalen-2-yl-propionamide
3-[4-(4-chlorophenyl)-1-oxophthalazin-2(1H)-yl]-N-(naphthalen-2-yl)propanamide
3-[4-(4-CHLOROPHENYL)-1-OXOPHTHALAZIN-2-YL]-N-(NAPHTHALEN-2-YL)PROPANAMIDE
3-[4-(4-chlorophenyl)-1-oxophthalazin-2-yl]-N-naphthalen-2-ylpropanamide
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    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: 1.673
    Molar Refractivity: 130.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.23
    ACD/LogD (pH 5.5): 5.48
    ACD/BCF (pH 5.5): 8646.51
    ACD/KOC (pH 5.5): 22886.54
    ACD/LogD (pH 7.4): 5.48
    ACD/BCF (pH 7.4): 8646.58
    ACD/KOC (pH 7.4): 22886.71
    Polar Surface Area: 62 Å2
    Polarizability: 51.8±0.5 10-24cm3
    Surface Tension: 52.3±7.0 dyne/cm
    Molar Volume: 348.3±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  696.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-016  (Modified Grain method)
    Subcooled liquid VP: 2.12E-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):  0.156
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0004754 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.91E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.088E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -12.697  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.327
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5592
   Biowin2 (Non-Linear Model)     :   0.0595
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9352  (months      )
   Biowin4 (Primary Survey Model) :   3.2329  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2834
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5135
 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):  2.83E-011 Pa (2.12E-013 mm Hg)
  Log Koa (Koawin est  ): 17.327
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E+005 
       Octanol/air (Koa) model:  5.21E+004 
   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 = 173.9056 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.738 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    :  1.092E+007
      Log Koc:  7.038 

 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 = 2.866 (BCF = 734.8)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  4.91E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.541E+011  hours   (1.059E+010 days)
    Half-Life from Model Lake : 2.772E+012  hours   (1.155E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       0.0289          1.48         1000       
   Water     10.4            1.44e+003    1000       
   Soil      75.7            2.88e+003    1000       
   Sediment  13.9            1.3e+004     0          
     Persistence Time: 2.06e+003 hr

    Click to predict properties on the Chemicalize site


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