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ChemSpider 2D Image | 4-[3-(1,4-Diazepan-1-ylcarbonyl)-4-fluorobenzyl]-1(2H)-phthalazinone | C21H21FN4O2

4-[3-(1,4-Diazepan-1-ylcarbonyl)-4-fluorobenzyl]-1(2H)-phthalazinone

  • Molecular FormulaC21H21FN4O2
  • Average mass380.415 Da
  • Monoisotopic mass380.164856 Da
  • ChemSpider ID9466918

More details:

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

1(2H)-Phthalazinone, 4-[[4-fluoro-3-[(hexahydro-1H-1,4-diazepin-1-yl)carbonyl]phenyl]methyl]- [ACD/Index Name]
1,4-diazepan-1-yl{2-fluoro-5-[(4-hydroxyphthalazin-1-yl)methyl]phenyl}methanone
4-[3-(1,4-Diazepan-1-ylcarbonyl)-4-fluorbenzyl]-1(2H)-phthalazinon [German] [ACD/IUPAC Name]
4-[3-(1,4-Diazépan-1-ylcarbonyl)-4-fluorobenzyl]-1(2H)-phtalazinone [French] [ACD/IUPAC Name]
4-[3-(1,4-Diazepan-1-ylcarbonyl)-4-fluorobenzyl]-1(2H)-phthalazinone [ACD/IUPAC Name]
4-[3-(1,4-diazepan-1-ylcarbonyl)-4-fluorobenzyl]phthalazin-1(2H)-one
methanone, [2-fluoro-5-[(4-hydroxy-1-phthalazinyl)methyl]phenyl](hexahydro-1H-1,4-diazepin-1-yl)-
1H-1,4-Diazepine, 1-[5-[(3,4-dihydro-4-oxo-1-phthalazinyl)methyl]-2-fluorobenzoyl]hexahydr o-
4-({3-[(1,4-diazepan-1-yl)carbonyl]-4-fluorophenyl}methyl)-1,2-dihydrophthalazin-1-one
4-(3-(1,4-diazepane-1-carbonyl)-4-fluorobenzyl)phthalazin-1(2H)-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.667
    Molar Refractivity: 103.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.19
    ACD/LogD (pH 5.5): -1.66
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.38
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.46
    Polar Surface Area: 74 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 52.6±7.0 dyne/cm
    Molar Volume: 278.8±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-014  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  20.65
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  211.43 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 :   1.50E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.309E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -14.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1751
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8469  (months      )
   Biowin4 (Primary Survey Model) :   3.4925  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1419
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9444
 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):  1.59E-009 Pa (1.19E-011 mm Hg)
  Log Koa (Koawin est  ): 16.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E+003 
       Octanol/air (Koa) model:  1.91E+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 = 123.4788 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.039 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    :  9.428E+004
      Log Koc:  4.974 

 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 = 1.366 (BCF = 23.25)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.613E+012  hours   (3.172E+011 days)
    Half-Life from Model Lake : 8.305E+013  hours   (3.46E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       0.000117        2.08         1000       
   Water     12.8            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  0.157           1.3e+004     0          
     Persistence Time: 2.5e+003 hr

    Click to predict properties on the Chemicalize site


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