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ChemSpider 2D Image | 1-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-[4-(2-pyrimidinyl)-1-piperazinyl]ethanone | C24H25N5O

1-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-[4-(2-pyrimidinyl)-1-piperazinyl]ethanone

  • Molecular FormulaC24H25N5O
  • Average mass399.488 Da
  • Monoisotopic mass399.205902 Da
  • ChemSpider ID12210352

More details:

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

1-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-[4-(2-pyrimidinyl)-1-piperazinyl]ethanon [German] [ACD/IUPAC Name]
1-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-[4-(2-pyrimidinyl)-1-piperazinyl]ethanone [ACD/IUPAC Name]
1-(10,11-Dihydro-5H-dibenzo[b,f]azépin-5-yl)-2-[4-(2-pyrimidinyl)-1-pipérazinyl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(10,11-dihydro-5H-dibenz[b,f]azepin-5-yl)-2-[4-(2-pyrimidinyl)-1-piperazinyl]- [ACD/Index Name]
1-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
1-(10,11-Dihydro-dibenzo[b,f]azepin-5-yl)-2-(4-pyrimidin-2-yl-piperazin-1-yl)-ethanone
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
5-[(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]-10,11-dihydro-5H-dibenzo[b,f]azepine
5-{[4-(2-pyrimidinyl)-1-piperazinyl]acetyl}-10,11-dihydro-5H-dibenzo[b,f]azepine
5H-dibenz[b,f]azepine, 10,11-dihydro-5-[[4-(2-pyrimidinyl)-1-piperazinyl]acetyl]-
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 652.1±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.1±3.0 kJ/mol
    Flash Point: 348.2±34.3 °C
    Index of Refraction: 1.637
    Molar Refractivity: 115.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.88
    ACD/LogD (pH 5.5): 3.01
    ACD/BCF (pH 5.5): 104.78
    ACD/KOC (pH 5.5): 885.50
    ACD/LogD (pH 7.4): 3.15
    ACD/BCF (pH 7.4): 144.80
    ACD/KOC (pH 7.4): 1223.73
    Polar Surface Area: 53 Å2
    Polarizability: 45.7±0.5 10-24cm3
    Surface Tension: 57.4±3.0 dyne/cm
    Molar Volume: 321.4±3.0 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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.72E-012  (Modified Grain method)
    Subcooled liquid VP: 1.14E-009 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):  0.6783
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  292.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.433E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -11.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.024
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4663
   Biowin2 (Non-Linear Model)     :   0.0368
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6028  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7637  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4121
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6289
 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):  1.52E-007 Pa (1.14E-009 mm Hg)
  Log Koa (Koawin est  ): 14.024
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.7 
       Octanol/air (Koa) model:  25.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.0902 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.777 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.064E+005
      Log Koc:  5.315 

 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 = 1.597 (BCF = 39.55)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.295E+009  hours   (2.206E+008 days)
    Half-Life from Model Lake : 5.777E+010  hours   (2.407E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       0.000562        1.55         1000       
   Water     7.06            4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  0.189           3.89e+004    0          
     Persistence Time: 6.29e+003 hr

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