ChemSpider 2D Image | 7-(3-Piperidinyl)-3,4,5,6-tetrahydro-2H-azepin | C11H20N2

7-(3-Piperidinyl)-3,4,5,6-tetrahydro-2H-azepin

  • Molecular FormulaC11H20N2
  • Average mass180.290 Da
  • Monoisotopic mass180.162643 Da
  • ChemSpider ID20572021

More details:

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

2H-Azepine, 3,4,5,6-tetrahydro-7-(3-piperidinyl)- [ACD/Index Name]
3,4,5,6-Tetrahydro-7-(3-piperidinyl)-2H-azepine
7-(3-Piperidinyl)-3,4,5,6-tetrahydro-2H-azepin
7-(3-Piperidinyl)-3,4,5,6-tetrahydro-2H-azepin [German] [ACD/IUPAC Name]
7-(3-Piperidinyl)-3,4,5,6-tetrahydro-2H-azepine [ACD/IUPAC Name]
7-(3-Pipéridinyl)-3,4,5,6-tétrahydro-2H-azépine [French] [ACD/IUPAC Name]
946386-42-1 [RN]
2-(piperidin-3-yl)-4,5,6,7-tetrahydro-3H-azepine
7-(piperidin-3-yl)-3,4,5,6-tetrahydro-2H-azepine
7-Piperidin-3-yl-3,4,5,6-tetrahydro-2H-azepine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 282.1±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.1±3.0 kJ/mol
    Flash Point: 124.4±25.4 °C
    Index of Refraction: 1.584
    Molar Refractivity: 54.2±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.25
    ACD/LogD (pH 5.5): -1.30
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.29
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.64
    Polar Surface Area: 24 Å2
    Polarizability: 21.5±0.5 10-24cm3
    Surface Tension: 40.6±7.0 dyne/cm
    Molar Volume: 162.0±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  286.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00132  (Modified Grain method)
    Subcooled liquid VP: 0.00407 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):  8.108
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1211.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.862E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -4.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.567
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8155
   Biowin2 (Non-Linear Model)     :   0.8261
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8252  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6309  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3990
   Biowin6 (MITI Non-Linear Model):   0.2760
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0273
 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):  0.543 Pa (0.00407 mm Hg)
  Log Koa (Koawin est  ): 8.567
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.53E-006 
       Octanol/air (Koa) model:  9.06E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0002 
       Mackay model           :  0.000442 
       Octanol/air (Koa) model:  0.00719 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.6052 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.315 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000321 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6506
      Log Koc:  3.813 

 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 = 2.754 (BCF = 567.2)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      384.9  hours   (16.04 days)
    Half-Life from Model Lake :       4311  hours   (179.6 days)

 Removal In Wastewater Treatment:
    Total removal:              55.53  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.97  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.244           2.63         1000       
   Water     22              360          1000       
   Soil      69.5            720          1000       
   Sediment  8.25            3.24e+003    0          
     Persistence Time: 500 hr

    Click to predict properties on the Chemicalize site


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