ChemSpider 2D Image | 2-(8-Chloro-5-oxopyrido[2,3-b][1,5]benzoxazepin-6(5H)-yl)-N-[3-(4-ethyl-1-piperazinyl)propyl]acetamide | C23H28ClN5O3

2-(8-Chloro-5-oxopyrido[2,3-b][1,5]benzoxazepin-6(5H)-yl)-N-[3-(4-ethyl-1-piperazinyl)propyl]acetamide

  • Molecular FormulaC23H28ClN5O3
  • Average mass457.953 Da
  • Monoisotopic mass457.188080 Da
  • ChemSpider ID20361511

More details:

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

2-(8-Chlor-5-oxopyrido[2,3-b][1,5]benzoxazepin-6(5H)-yl)-N-[3-(4-ethyl-1-piperazinyl)propyl]acetamid [German] [ACD/IUPAC Name]
2-(8-Chloro-5-oxopyrido[2,3-b][1,5]benzoxazepin-6(5H)-yl)-N-[3-(4-ethyl-1-piperazinyl)propyl]acetamide [ACD/IUPAC Name]
2-(8-Chloro-5-oxopyrido[2,3-b][1,5]benzoxazépin-6(5H)-yl)-N-[3-(4-éthyl-1-pipérazinyl)propyl]acétamide [French] [ACD/IUPAC Name]
Pyrido[2,3-b][1,5]benzoxazepine-6(5H)-acetamide, 8-chloro-N-[3-(4-ethyl-1-piperazinyl)propyl]-5-oxo- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 682.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.2±3.0 kJ/mol
Flash Point: 366.8±31.5 °C
Index of Refraction: 1.587
Molar Refractivity: 121.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.20
ACD/LogD (pH 5.5): -1.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.49
Polar Surface Area: 78 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 362.8±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) =  1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-015  (Modified Grain method)
    Subcooled liquid VP: 2.26E-012 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):  14.12
       log Kow used: 1.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0255e+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 :   7.81E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.229E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.01  (KowWin est)
  Log Kaw used:  -17.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3342
   Biowin2 (Non-Linear Model)     :   0.0187
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0902  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9149  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0231
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0348
 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):  3.01E-010 Pa (2.26E-012 mm Hg)
  Log Koa (Koawin est  ): 18.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.96E+003 
       Octanol/air (Koa) model:  7.87E+005 
   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 = 218.1482 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.588 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    :  1.281E+005
      Log Koc:  5.108 

 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 = 0.078 (BCF = 1.197)
       log Kow used: 1.01 (estimated)

 Volatilization from Water:
    Henry LC:  7.81E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.604E+016  hours   (6.684E+014 days)
    Half-Life from Model Lake :  1.75E+017  hours   (7.292E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       5.11e-007       1.18         1000       
   Water     47              4.32e+003    1000       
   Soil      52.9            8.64e+003    1000       
   Sediment  0.102           3.89e+004    0          
     Persistence Time: 1.7e+003 hr

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