ChemSpider 2D Image | 1-(10,11-Dihydro-5H-dibenzo[b,f]azepin-10-yl)piperidinium | C19H23N2

1-(10,11-Dihydro-5H-dibenzo[b,f]azepin-10-yl)piperidinium

  • Molecular FormulaC19H23N2
  • Average mass279.399 Da
  • Monoisotopic mass279.185577 Da
  • ChemSpider ID2612597

  • Charge - Charge

More details:

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

1-(10,11-Dihydro-5H-dibenzo[b,f]azepin-10-yl)piperidinium [German] [ACD/IUPAC Name]
1-(10,11-Dihydro-5H-dibenzo[b,f]azepin-10-yl)piperidinium [ACD/IUPAC Name]
1-(10,11-Dihydro-5H-dibenzo[b,f]azépin-10-yl)pipéridinium [French] [ACD/IUPAC Name]
Piperidinium, 1-(10,11-dihydro-5H-dibenz[b,f]azepin-10-yl)- [ACD/Index Name]

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

Density:
Boiling Point: 399.6±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.0±3.0 kJ/mol
Flash Point: 152.4±15.8 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 2.44
ACD/KOC (pH 5.5): 12.62
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 121.87
ACD/KOC (pH 7.4): 631.31
Polar Surface Area: 16 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-007  (Modified Grain method)
    Subcooled liquid VP: 5.86E-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):  1.099
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.9259 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.666E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -7.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2307
   Biowin2 (Non-Linear Model)     :   0.0110
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1193  (months      )
   Biowin4 (Primary Survey Model) :   2.9812  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2597
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9688
 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):  0.000781 Pa (5.86E-006 mm Hg)
  Log Koa (Koawin est  ): 12.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00384 
       Octanol/air (Koa) model:  1.22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.122 
       Mackay model           :  0.235 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 314.9477 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.452 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.178 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.028E+005
      Log Koc:  5.012 

 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 = 2.971 (BCF = 934.5)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.38E+006  hours   (1.408E+005 days)
    Half-Life from Model Lake : 3.688E+007  hours   (1.536E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       0.00132         0.815        1000       
   Water     7.2             1.44e+003    1000       
   Soil      79.6            2.88e+003    1000       
   Sediment  13.2            1.3e+004     0          
     Persistence Time: 3.13e+003 hr

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