ChemSpider 2D Image | N-[3-(4-Isopropyl-5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-4-oxo-3,4-dihydro-1-phthalazinecarboxamide | C24H27N3O4

N-[3-(4-Isopropyl-5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-4-oxo-3,4-dihydro-1-phthalazinecarboxamide

  • Molecular FormulaC24H27N3O4
  • Average mass421.489 Da
  • Monoisotopic mass421.200165 Da
  • ChemSpider ID2415545

More details:

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

1-Phthalazinecarboxamide, N-[3-[5,5-dimethyl-4-(1-methylethyl)-1,3-dioxan-2-yl]phenyl]-3,4-dihydro-4-oxo- [ACD/Index Name]
N-[3-(4-Isopropyl-5,5-diméthyl-1,3-dioxan-2-yl)phényl]-4-oxo-3,4-dihydro-1-phtalazinecarboxamide [French] [ACD/IUPAC Name]
N-[3-(4-Isopropyl-5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-4-oxo-3,4-dihydro-1-phthalazincarboxamid [German] [ACD/IUPAC Name]
N-[3-(4-Isopropyl-5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-4-oxo-3,4-dihydro-1-phthalazinecarboxamide [ACD/IUPAC Name]
N-[3-(4-Isopropyl-5,5-dimethyl-1,3-dioxan-2-yl)phenyl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide
MFCD05257349
N-[3-(5,5-dimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]-4-oxo-3H-phthalazine-1-carboxamide
N-{3-[5,5-dimethyl-4-(methylethyl)(1,3-dioxan-2-yl)]phenyl}(4-oxo(3-hydrophthalazinyl))carboxamide
N-{3-[5,5-dimethyl-4-(propan-2-yl)-1,3-dioxan-2-yl]phenyl}-4-oxo-3,4-dihydrophthalazine-1-carboxamide

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

A3449/0146481 [DBID]
BAS 13027616 [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: 1.628
    Molar Refractivity: 116.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.00
    ACD/LogD (pH 5.5): 3.63
    ACD/BCF (pH 5.5): 338.50
    ACD/KOC (pH 5.5): 2250.43
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 338.24
    ACD/KOC (pH 7.4): 2248.68
    Polar Surface Area: 89 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 46.2±7.0 dyne/cm
    Molar Volume: 328.2±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  684.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.94E-016  (Modified Grain method)
    Subcooled liquid VP: 4.44E-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):  0.909
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3647 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.404E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -12.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.337
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1216
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9840  (months      )
   Biowin4 (Primary Survey Model) :   3.2721  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3055
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8756
 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):  5.92E-011 Pa (4.44E-013 mm Hg)
  Log Koa (Koawin est  ): 16.337
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.07E+004 
       Octanol/air (Koa) model:  5.33E+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 =  73.9409 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.736 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    :  1426
      Log Koc:  3.154 

 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 = 2.360 (BCF = 229)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.145E+011  hours   (4.77E+009 days)
    Half-Life from Model Lake : 1.249E+012  hours   (5.204E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       0.0569          3.47         1000       
   Water     11.5            1.44e+003    1000       
   Soil      85.2            2.88e+003    1000       
   Sediment  3.2             1.3e+004     0          
     Persistence Time: 2.01e+003 hr

    Click to predict properties on the Chemicalize site


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