Deprecated ChemSpider Record

You have reached the page for a ChemSpider record that has been deprecated.

This page is not active and is only accessible by directly using this URL. If you have been directed here from another website or database please notify the administrator of that resource. See below for more details.

ChemSpider 2D Image | 4-(4-Fluorophenyl)-2-(1-piperazinyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine | C21H26FN3

4-(4-Fluorophenyl)-2-(1-piperazinyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine

  • Molecular FormulaC21H26FN3
  • Average mass339.450 Da
  • Monoisotopic mass339.211090 Da
  • ChemSpider ID14544841

More details:

Date of deprecation: 11:53, May 7, 2024
Reason for deprecation: Deprecate record:

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

4-(4-Fluorophenyl)-2-(1-piperazinyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine [ACD/IUPAC Name]
4-(4-Fluorophényl)-2-(1-pipérazinyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine [French] [ACD/IUPAC Name]
4-(4-Fluorphenyl)-2-(1-piperazinyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin [German] [ACD/IUPAC Name]
Cycloocta[b]pyridine, 4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydro-2-(1-piperazinyl)- [ACD/Index Name]
132811-84-8 [RN]
Blonanserin C
BlonanserinC

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

Density: 1.1±0.0 g/cm3
Boiling Point: 549.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 82.9±0.0 kJ/mol
Flash Point: 285.8±0.0 °C
Index of Refraction: 1.564
Molar Refractivity: 98.5±0.0 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 1.97
ACD/KOC (pH 5.5): 7.30
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 215.47
ACD/KOC (pH 7.4): 798.94
Polar Surface Area: 28 Å2
Polarizability: 39.0±0.0 10-24cm3
Surface Tension: 42.1±0.0 dyne/cm
Molar Volume: 302.8±0.0 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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.41E-009  (Modified Grain method)
    Subcooled liquid VP: 2.15E-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):  0.6568
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1075.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.319E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -10.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3207
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4478  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9709  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2779
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1012
 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):  2.87E-005 Pa (2.15E-007 mm Hg)
  Log Koa (Koawin est  ): 15.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.105 
       Octanol/air (Koa) model:  2.2E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.791 
       Mackay model           :  0.893 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.1914 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.575 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.842 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.85E+005
      Log Koc:  5.895 

 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 = 3.850 (BCF = 7076)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.859E+008  hours   (2.025E+007 days)
    Half-Life from Model Lake : 5.301E+009  hours   (2.209E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       1.52e-005       1.15         1000       
   Water     1.31            4.32e+003    1000       
   Soil      62.1            8.64e+003    1000       
   Sediment  36.6            3.89e+004    0          
     Persistence Time: 1.27e+004 hr

Click to predict properties on the Chemicalize site


Advertisement