ChemSpider 2D Image | 1-(9H-Fluoren-9-ylmethyl)piperidine | C19H21N

1-(9H-Fluoren-9-ylmethyl)piperidine

  • Molecular FormulaC19H21N
  • Average mass263.377 Da
  • Monoisotopic mass263.167389 Da
  • ChemSpider ID13371404

More details:

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

1-((9H-fluoren-9-yl)methyl)piperidine
1-(9H-Fluoren-9-ylmethyl)piperidin [German] [ACD/IUPAC Name]
1-(9H-Fluoren-9-ylmethyl)piperidine [ACD/IUPAC Name]
1-(9H-Fluorén-9-ylméthyl)pipéridine [French] [ACD/IUPAC Name]
35661-58-6 [RN]
Piperidine, 1-(9H-fluoren-9-ylmethyl)- [ACD/Index Name]
1-(9-Fluorenylmethyl)piperidine
1-[(9H-Fluoren-9-yl)methyl]piperidine
252-662-7 [EINECS]
AKOS024627752
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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: 404.2±14.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.6±3.0 kJ/mol
    Flash Point: 176.9±17.0 °C
    Index of Refraction: 1.611
    Molar Refractivity: 83.1±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.99
    ACD/LogD (pH 5.5): 1.97
    ACD/BCF (pH 5.5): 3.56
    ACD/KOC (pH 5.5): 12.23
    ACD/LogD (pH 7.4): 3.24
    ACD/BCF (pH 7.4): 66.45
    ACD/KOC (pH 7.4): 228.27
    Polar Surface Area: 3 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 44.8±3.0 dyne/cm
    Molar Volume: 239.5±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-006  (Modified Grain method)
    Subcooled liquid VP: 1.63E-005 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):  1.475
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1687 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.726E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -5.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4716
   Biowin2 (Non-Linear Model)     :   0.0849
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2875  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1112  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0478
   Biowin6 (MITI Non-Linear Model):   0.0439
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6577
 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):  0.00217 Pa (1.63E-005 mm Hg)
  Log Koa (Koawin est  ): 10.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00138 
       Octanol/air (Koa) model:  0.00277 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0475 
       Mackay model           :  0.0994 
       Octanol/air (Koa) model:  0.181 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.9709 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.146 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0735 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.406E+005
      Log Koc:  5.532 

 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 = 2.932 (BCF = 855.1)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8337  hours   (347.4 days)
    Half-Life from Model Lake : 9.108E+004  hours   (3795 days)

 Removal In Wastewater Treatment:
    Total removal:              66.90  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.29  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       0.0755          2.29         1000       
   Water     13.5            900          1000       
   Soil      69.9            1.8e+003     1000       
   Sediment  16.6            8.1e+003     0          
     Persistence Time: 1.31e+003 hr

    Click to predict properties on the Chemicalize site


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