ChemSpider 2D Image | 5-[(4-Methyl-1-piperazinyl)acetyl]-4-phenyl-1,3,4,5-tetrahydro-2H-pyrido[2,3-b][1,4]diazepin-2-one | C21H25N5O2

5-[(4-Methyl-1-piperazinyl)acetyl]-4-phenyl-1,3,4,5-tetrahydro-2H-pyrido[2,3-b][1,4]diazepin-2-one

  • Molecular FormulaC21H25N5O2
  • Average mass379.456 Da
  • Monoisotopic mass379.200836 Da
  • ChemSpider ID128899

More details:

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

2H-Pyrido[2,3-b][1,4]diazepin-2-one, 1,3,4,5-tetrahydro-5-[2-(4-methyl-1-piperazinyl)acetyl]-4-phenyl- [ACD/Index Name]
5-[(4-Methyl-1-piperazinyl)acetyl]-4-phenyl-1,3,4,5-tetrahydro-2H-pyrido[2,3-b][1,4]diazepin-2-on [German] [ACD/IUPAC Name]
5-[(4-Methyl-1-piperazinyl)acetyl]-4-phenyl-1,3,4,5-tetrahydro-2H-pyrido[2,3-b][1,4]diazepin-2-one [ACD/IUPAC Name]
5-[2-(4-Méthyl-1-pipérazinyl)acétyl]-4-phényl-1,3,4,5-tétrahydro-2H-pyrido[2,3-b][1,4]diazépin-2-one [French] [ACD/IUPAC Name]
2H-Pyrido(2,3-b)(1,4)diazepin-2-one, 1,3,4,5-tetrahydro-5-((4-methyl-1-piperazinyl)acetyl)-4-phenyl-
4-Phenyl-2-oxo-5-(2-(4-methylpiperazin-1-yl)acetyl)-1H-tetrahydropyrido(2,3-b)(1,4-)diazepine
4-PHENYL-2-OXO-5-(2-(4-METHYLPIPERAZIN-1-YL)ACETYL)-1H-TETRAHYDROPYRIDO[2,3-B](1,4-)DIAZEPINE
4-Pompd
90059-59-9 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 658.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.9±3.0 kJ/mol
Flash Point: 351.9±31.5 °C
Index of Refraction: 1.594
Molar Refractivity: 105.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.11
ACD/LogD (pH 5.5): -0.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.18
ACD/LogD (pH 7.4): 0.83
ACD/BCF (pH 7.4): 2.09
ACD/KOC (pH 7.4): 47.36
Polar Surface Area: 69 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 310.8±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-013  (Modified Grain method)
    Subcooled liquid VP: 1.29E-010 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):  260
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.013e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.682E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -17.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5502
   Biowin2 (Non-Linear Model)     :   0.2172
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5504  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1213  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1622
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9741
 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):  1.72E-008 Pa (1.29E-010 mm Hg)
  Log Koa (Koawin est  ): 19.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  174 
       Octanol/air (Koa) model:  4.91E+006 
   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 = 220.2563 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.583 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    :  3.922E+004
      Log Koc:  4.593 

 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 = 0.380 (BCF = 2.398)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.715E+016  hours   (1.548E+015 days)
    Half-Life from Model Lake : 4.053E+017  hours   (1.689E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       2.55e-009       1.17         1000       
   Water     39.8            4.32e+003    1000       
   Soil      60.1            8.64e+003    1000       
   Sediment  0.0987          3.89e+004    0          
     Persistence Time: 1.96e+003 hr

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