ChemSpider 2D Image | 1-[1-(Bicyclo[2.2.1]hept-2-yl)-4-piperidinyl]-4-(2-methoxyphenyl)piperazine | C23H35N3O

1-[1-(Bicyclo[2.2.1]hept-2-yl)-4-piperidinyl]-4-(2-methoxyphenyl)piperazine

  • Molecular FormulaC23H35N3O
  • Average mass369.543 Da
  • Monoisotopic mass369.278015 Da
  • ChemSpider ID2185353

More details:

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

1-[1-(Bicyclo[2.2.1]hept-2-yl)-4-piperidinyl]-4-(2-methoxyphenyl)piperazin [German] [ACD/IUPAC Name]
1-[1-(Bicyclo[2.2.1]hept-2-yl)-4-piperidinyl]-4-(2-methoxyphenyl)piperazine [ACD/IUPAC Name]
1-[1-(Bicyclo[2.2.1]hept-2-yl)-4-pipéridinyl]-4-(2-méthoxyphényl)pipérazine [French] [ACD/IUPAC Name]
1-[1-(bicyclo[2.2.1]hept-2-yl)piperidin-4-yl]-4-(2-methoxyphenyl)piperazine
Piperazine, 1-(1-bicyclo[2.2.1]hept-2-yl-4-piperidinyl)-4-(2-methoxyphenyl)- [ACD/Index Name]
1-[1-(3-bicyclo[2.2.1]heptanyl)piperidin-4-yl]-4-(2-methoxyphenyl)piperazine
2-[4-(1-bicyclo[2.2.1]hept-2-yl-4-piperidinyl)-1-piperazinyl]phenyl methyl ether
474005-26-0 [RN]
AC1MEZY7
AGN-PC-00HUK5
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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: 497.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.5±3.0 kJ/mol
    Flash Point: 137.5±25.9 °C
    Index of Refraction: 1.586
    Molar Refractivity: 109.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): -0.16
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.77
    ACD/BCF (pH 7.4): 4.16
    ACD/KOC (pH 7.4): 24.93
    Polar Surface Area: 19 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 47.1±3.0 dyne/cm
    Molar Volume: 326.8±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.24E-009  (Modified Grain method)
    Subcooled liquid VP: 4.42E-007 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):  7.042
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  245.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.01E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.690E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -10.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.975
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0877
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5600  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5277  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1268
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.9541
 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):  5.89E-005 Pa (4.42E-007 mm Hg)
  Log Koa (Koawin est  ): 14.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0509 
       Octanol/air (Koa) model:  232 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.648 
       Mackay model           :  0.803 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 377.5451 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.398 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.725 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.901E+004
      Log Koc:  4.591 

 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 = 2.757 (BCF = 570.9)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  8.01E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.405E+009  hours   (5.855E+007 days)
    Half-Life from Model Lake : 1.533E+010  hours   (6.387E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       4.52e-006       0.68         1000       
   Water     3.59            4.32e+003    1000       
   Soil      91.1            8.64e+003    1000       
   Sediment  5.33            3.89e+004    0          
     Persistence Time: 8.57e+003 hr

    Click to predict properties on the Chemicalize site


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