ChemSpider 2D Image | 1'-Benzyl-2,3-dihydrospiro[indene-1,4'-piperidine] | C20H23N

1'-Benzyl-2,3-dihydrospiro[indene-1,4'-piperidine]

  • Molecular FormulaC20H23N
  • Average mass277.403 Da
  • Monoisotopic mass277.183044 Da
  • ChemSpider ID3875116

More details:

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

1'-(phenylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]
1'-Benzyl-2,3-dihydrospiro[indene-1,4'-piperidine] [ACD/IUPAC Name]
1'-Benzyl-2,3-dihydrospiro[indene-1,4'-piperidine] [German] [ACD/IUPAC Name]
1'-Benzyl-2,3-dihydrospiro[indene-1,4'-piperidine] [French] [ACD/IUPAC Name]
Spiro[1H-indene-1,4'-piperidine], 2,3-dihydro-1'-(phenylmethyl)- [ACD/Index Name]
137730-52-0 [RN]
2,3-dihydro-1-(phenylmethyl)-spiro[1h-indene-1,4-pieridine]
HCl [Formula]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL292477/
MFCD00906216

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

NCGC00024583-01 [DBID]
Tocris-0426 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 400.0±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.1±3.0 kJ/mol
    Flash Point: 174.9±22.5 °C
    Index of Refraction: 1.624
    Molar Refractivity: 88.3±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.52
    ACD/LogD (pH 5.5): 1.45
    ACD/BCF (pH 5.5): 1.44
    ACD/KOC (pH 5.5): 6.43
    ACD/LogD (pH 7.4): 2.75
    ACD/BCF (pH 7.4): 28.57
    ACD/KOC (pH 7.4): 127.79
    Polar Surface Area: 3 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 48.5±5.0 dyne/cm
    Molar Volume: 250.0±5.0 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) =  5.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-006  (Modified Grain method)
    Subcooled liquid VP: 2.48E-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):  2.627
       log Kow used: 5.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.82157 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.362E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.63  (KowWin est)
  Log Kaw used:  -5.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.817
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4090
   Biowin2 (Non-Linear Model)     :   0.0758
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0664  (months      )
   Biowin4 (Primary Survey Model) :   2.9424  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0692
   Biowin6 (MITI Non-Linear Model):   0.0197
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9429
 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):  0.00331 Pa (2.48E-005 mm Hg)
  Log Koa (Koawin est  ): 10.817
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000907 
       Octanol/air (Koa) model:  0.0161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0317 
       Mackay model           :  0.0677 
       Octanol/air (Koa) model:  0.563 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.1775 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.154 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0497 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.725E+005
      Log Koc:  5.758 

 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 = 3.635 (BCF = 4316)
       log Kow used: 5.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6135  hours   (255.6 days)
    Half-Life from Model Lake : 6.706E+004  hours   (2794 days)

 Removal In Wastewater Treatment:
    Total removal:              89.71  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.96  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       0.0318          2.31         1000       
   Water     4.59            1.44e+003    1000       
   Soil      45.3            2.88e+003    1000       
   Sediment  50.1            1.3e+004     0          
     Persistence Time: 3.2e+003 hr

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