Found 621 results

Search term: MF = 'C_{27}H_{21}N_{3}O_{2}'
ChemSpider 2D Image | N-(1-Naphthyl)-3-(1-oxo-4-phenyl-2(1H)-phthalazinyl)propanamide | C27H21N3O2

N-(1-Naphthyl)-3-(1-oxo-4-phenyl-2(1H)-phthalazinyl)propanamide

  • Molecular FormulaC27H21N3O2
  • Average mass419.474 Da
  • Monoisotopic mass419.163391 Da
  • ChemSpider ID925203

More details:

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

2(1H)-Phthalazinepropanamide, N-1-naphthalenyl-1-oxo-4-phenyl- [ACD/Index Name]
N-(1-Naphthyl)-3-(1-oxo-4-phenyl-2(1H)-phthalazinyl)propanamid [German] [ACD/IUPAC Name]
N-(1-Naphthyl)-3-(1-oxo-4-phenyl-2(1H)-phthalazinyl)propanamide [ACD/IUPAC Name]
N-(1-Naphthyl)-3-(1-oxo-4-phenylphthalazin-2(1H)-yl)propanamide
N-(1-Naphtyl)-3-(1-oxo-4-phényl-2(1H)-phtalazinyl)propanamide [French] [ACD/IUPAC Name]
799258-06-3 [RN]
N-(naphthalen-1-yl)-3-(1-oxo-4-phenylphthalazin-2(1H)-yl)propanamide
N-(NAPHTHALEN-1-YL)-3-(1-OXO-4-PHENYLPHTHALAZIN-2-YL)PROPANAMIDE
N-Naphthalen-1-yl-3-(1-oxo-4-phenyl-1H-phthalazin-2-yl)-propionamide
N-naphthalen-1-yl-3-(1-oxo-4-phenylphthalazin-2-yl)propanamide

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

BAS 06574755 [DBID]
ZINC00801800 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.666
    Molar Refractivity: 126.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.63
    ACD/LogD (pH 5.5): 4.92
    ACD/BCF (pH 5.5): 3217.85
    ACD/KOC (pH 5.5): 11280.00
    ACD/LogD (pH 7.4): 4.92
    ACD/BCF (pH 7.4): 3217.87
    ACD/KOC (pH 7.4): 11280.08
    Polar Surface Area: 62 Å2
    Polarizability: 50.0±0.5 10-24cm3
    Surface Tension: 51.4±7.0 dyne/cm
    Molar Volume: 339.1±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  677.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.49E-016  (Modified Grain method)
    Subcooled liquid VP: 6.68E-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):  0.9121
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0021611 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.62E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.927E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -12.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8861
   Biowin2 (Non-Linear Model)     :   0.8238
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2400  (months      )
   Biowin4 (Primary Survey Model) :   3.4528  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1789
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9885
 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):  8.91E-011 Pa (6.68E-013 mm Hg)
  Log Koa (Koawin est  ): 16.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.37E+004 
       Octanol/air (Koa) model:  8.87E+003 
   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 = 176.5559 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.727 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    :  6.883E+006
      Log Koc:  6.838 

 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 = 2.370 (BCF = 234.4)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  6.62E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.811E+011  hours   (7.548E+009 days)
    Half-Life from Model Lake : 1.976E+012  hours   (8.234E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       0.0264          1.45         1000       
   Water     11.7            1.44e+003    1000       
   Soil      84.8            2.88e+003    1000       
   Sediment  3.42            1.3e+004     0          
     Persistence Time: 1.97e+003 hr

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