ChemSpider 2D Image | N-[2-(4-Cyclohexylphenoxy)ethyl]-4-oxo-3,4-dihydro-1-phthalazinecarboxamide | C23H25N3O3

N-[2-(4-Cyclohexylphenoxy)ethyl]-4-oxo-3,4-dihydro-1-phthalazinecarboxamide

  • Molecular FormulaC23H25N3O3
  • Average mass391.463 Da
  • Monoisotopic mass391.189606 Da
  • ChemSpider ID1415475

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

1-Phthalazinecarboxamide, N-[2-(4-cyclohexylphenoxy)ethyl]-3,4-dihydro-4-oxo- [ACD/Index Name]
N-[2-(4-Cyclohexylphénoxy)éthyl]-4-oxo-3,4-dihydro-1-phtalazinecarboxamide [French] [ACD/IUPAC Name]
N-[2-(4-Cyclohexylphenoxy)ethyl]-4-oxo-3,4-dihydro-1-phthalazincarboxamid [German] [ACD/IUPAC Name]
N-[2-(4-Cyclohexylphenoxy)ethyl]-4-oxo-3,4-dihydro-1-phthalazinecarboxamide [ACD/IUPAC Name]
4-Oxo-3,4-dihydro-phthalazine-1-carboxylic acid [2-(4-cyclohexyl-phenoxy)-ethyl]-amide
540518-89-6 [RN]
AC1LXZMX
AKOS003296647
MCULE-4775073613
MFCD03198304
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-080/41547569 [DBID]
ZINC02170602 [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: 1.649
    Molar Refractivity: 110.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.59
    ACD/LogD (pH 5.5): 3.94
    ACD/BCF (pH 5.5): 578.78
    ACD/KOC (pH 5.5): 3303.77
    ACD/LogD (pH 7.4): 3.94
    ACD/BCF (pH 7.4): 578.43
    ACD/KOC (pH 7.4): 3301.74
    Polar Surface Area: 80 Å2
    Polarizability: 43.8±0.5 10-24cm3
    Surface Tension: 51.3±7.0 dyne/cm
    Molar Volume: 303.8±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  674.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.83E-016  (Modified Grain method)
    Subcooled liquid VP: 7.79E-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):  0.3317
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3151 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.216E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -10.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.667
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9579
   Biowin2 (Non-Linear Model)     :   0.9510
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1469  (months      )
   Biowin4 (Primary Survey Model) :   3.4970  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1228
   Biowin6 (MITI Non-Linear Model):   0.0355
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9467
 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):  1.04E-010 Pa (7.79E-013 mm Hg)
  Log Koa (Koawin est  ): 15.667
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.89E+004 
       Octanol/air (Koa) model:  1.14E+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 =  71.2043 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.803 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    :  2.547E+005
      Log Koc:  5.406 

 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 = 2.923 (BCF = 837.1)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.388E+009  hours   (1.828E+008 days)
    Half-Life from Model Lake : 4.787E+010  hours   (1.995E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.39  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       0.0671          3.6          1000       
   Water     10.1            1.44e+003    1000       
   Soil      74.1            2.88e+003    1000       
   Sediment  15.8            1.3e+004     0          
     Persistence Time: 2.11e+003 hr

    Click to predict properties on the Chemicalize site


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