ChemSpider 2D Image | N-[3-(1-Azepanyl)propyl]-2-(4-oxo-3,4-dihydro-1-phthalazinyl)acetamide | C19H26N4O2

N-[3-(1-Azepanyl)propyl]-2-(4-oxo-3,4-dihydro-1-phthalazinyl)acetamide

  • Molecular FormulaC19H26N4O2
  • Average mass342.435 Da
  • Monoisotopic mass342.205566 Da
  • ChemSpider ID1556336

More details:

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

1-Phthalazineacetamide, N-[3-(hexahydro-1H-azepin-1-yl)propyl]-3,4-dihydro-4-oxo- [ACD/Index Name]
356790-60-8 [RN]
N-[3-(1-Azépanyl)propyl]-2-(4-oxo-3,4-dihydro-1-phtalazinyl)acétamide [French] [ACD/IUPAC Name]
N-[3-(1-Azepanyl)propyl]-2-(4-oxo-3,4-dihydro-1-phthalazinyl)acetamid [German] [ACD/IUPAC Name]
N-[3-(1-Azepanyl)propyl]-2-(4-oxo-3,4-dihydro-1-phthalazinyl)acetamide [ACD/IUPAC Name]
N-[3-(Hexahydro-1H-azepin-1-yl)propyl]-3,4-dihydro-4-oxo-1-phthalazineacetamide
N-(3-azaperhydroepinylpropyl)-2-(4-oxo(3-hydrophthalazinyl))acetamide
N-(3-Azepan-1-yl-propyl)-2-(4-oxo-3,4-dihydro-phthalazin-1-yl)-acetamide
N-[3-(azepan-1-yl)propyl]-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide
N-[3-(azepan-1-yl)propyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide

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

BIM-0025532.P001 [DBID]
CBMicro_025346 [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: 1.633
    Molar Refractivity: 97.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.78
    ACD/LogD (pH 5.5): -1.18
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.19
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.17
    Polar Surface Area: 74 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 51.1±7.0 dyne/cm
    Molar Volume: 272.4±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.67E-014  (Modified Grain method)
    Subcooled liquid VP: 2.22E-011 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):  34.91
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2367 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.028E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -13.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5894
   Biowin2 (Non-Linear Model)     :   0.2001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1334  (months      )
   Biowin4 (Primary Survey Model) :   3.2711  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0841
   Biowin6 (MITI Non-Linear Model):   0.0242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8045
 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):  2.96E-009 Pa (2.22E-011 mm Hg)
  Log Koa (Koawin est  ): 15.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E+003 
       Octanol/air (Koa) model:  1.61E+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 = 125.6051 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.022 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    :  4.189E+004
      Log Koc:  4.622 

 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 = 1.369 (BCF = 23.38)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.953E+011  hours   (2.48E+010 days)
    Half-Life from Model Lake : 6.494E+012  hours   (2.706E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       0.000733        2.04         1000       
   Water     12.8            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  0.16            1.3e+004     0          
     Persistence Time: 2.49e+003 hr

    Click to predict properties on the Chemicalize site


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