ChemSpider 2D Image | 6-(1-Piperazinyl)-11H-dibenzo[b,e]azepine | C18H19N3

6-(1-Piperazinyl)-11H-dibenzo[b,e]azepine

  • Molecular FormulaC18H19N3
  • Average mass277.364 Da
  • Monoisotopic mass277.157898 Da
  • ChemSpider ID133301

More details:

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

11H-Dibenz(b,e)azepine, 6-(1-piperazinyl)-
11H-Dibenz[b,e]azepine, 6-(1-piperazinyl)- [ACD/Index Name]
6-(1-Piperazinyl)-11H-dibenzo[b,e]azepin [German] [ACD/IUPAC Name]
6-(1-Piperazinyl)-11H-dibenzo[b,e]azepine [ACD/IUPAC Name]
6-(1-Pipérazinyl)-11H-dibenzo[b,e]azépine [French] [ACD/IUPAC Name]
6-(Piperazin-1-yl)-11H-dibenzo[b,e]azepine
4-(11H-dibenz(b,e)azepin-6-yl)piperazine
4-(11H-DIBENZO[B,E]AZEPIN-6-YL)PIPERAZINE
4-Dayp
5001-00-3 [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: 447.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.5±3.0 kJ/mol
Flash Point: 224.1±31.5 °C
Index of Refraction: 1.670
Molar Refractivity: 85.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.98
ACD/LogD (pH 5.5): -1.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 1.49
ACD/KOC (pH 7.4): 17.23
Polar Surface Area: 28 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 48.7±7.0 dyne/cm
Molar Volume: 228.5±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.83E-008  (Modified Grain method)
    Subcooled liquid VP: 3.1E-006 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):  64.01
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3270.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.035E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -9.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8240
   Biowin2 (Non-Linear Model)     :   0.6807
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5358  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4223  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0092
   Biowin6 (MITI Non-Linear Model):   0.0183
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3519
 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):  0.000413 Pa (3.1E-006 mm Hg)
  Log Koa (Koawin est  ): 12.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00726 
       Octanol/air (Koa) model:  1.18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.208 
       Mackay model           :  0.367 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.7975 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.698 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.288 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.473E+005
      Log Koc:  5.541 

 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 = 1.384 (BCF = 24.22)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.736E+008  hours   (1.557E+007 days)
    Half-Life from Model Lake : 4.076E+009  hours   (1.698E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  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       2.78e-005       1.4          1000       
   Water     14.3            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  0.176           8.1e+003     0          
     Persistence Time: 1.71e+003 hr

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