ChemSpider 2D Image | 3H-SPIRO[2-BENZOFURAN-1,4'-PIPERIDINE] | C12H15NO

3H-SPIRO[2-BENZOFURAN-1,4'-PIPERIDINE]

  • Molecular FormulaC12H15NO
  • Average mass189.254 Da
  • Monoisotopic mass189.115356 Da
  • ChemSpider ID8617917

More details:

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

38309-60-3 [RN]
3H-SPIRO[2-BENZOFURAN-1,4'-PIPERIDINE] [ACD/IUPAC Name]
(2S,5R)-2-ethyl-5-methylpiperazine [ACD/IUPAC Name]
[38309-60-3] [RN]
3H-Spiro[2-benzofuran-1,4 -piperidine]
3h-spiro[2-benzofuran-1,4`-piperidine]
3H-Spiro[2-benzofuran-1,4′-piperidine]
3H-spiro[2-benzofuran-1,4-piperidine]
3h-spiro[2-benzofuran-1,4-piperidine]???ws205142???
3h-spiro[isobenzofuran-1,4???-piperidine]
More...

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

CCRIS 4693 [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: 321.3±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.3±3.0 kJ/mol
    Flash Point: 126.5±17.3 °C
    Index of Refraction: 1.592
    Molar Refractivity: 55.8±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.17
    ACD/LogD (pH 5.5): -0.85
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.36
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 21 Å2
    Polarizability: 22.1±0.5 10-24cm3
    Surface Tension: 45.2±5.0 dyne/cm
    Molar Volume: 165.1±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000482  (Modified Grain method)
    Subcooled liquid VP: 0.00206 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):  1.063e+004
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19129 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.94E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.129E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -6.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2800
   Biowin2 (Non-Linear Model)     :   0.0236
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5846  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4548  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3076
   Biowin6 (MITI Non-Linear Model):   0.1640
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4472
 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):  0.275 Pa (0.00206 mm Hg)
  Log Koa (Koawin est  ): 8.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E-005 
       Octanol/air (Koa) model:  9.23E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000394 
       Mackay model           :  0.000873 
       Octanol/air (Koa) model:  0.00733 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.8686 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.260 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000634 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  607.5
      Log Koc:  2.784 

 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 = 0.812 (BCF = 6.482)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  5.94E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.356E+005  hours   (5650 days)
    Half-Life from Model Lake : 1.479E+006  hours   (6.164E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       0.0415          2.52         1000       
   Water     25.9            900          1000       
   Soil      73.9            1.8e+003     1000       
   Sediment  0.0955          8.1e+003     0          
     Persistence Time: 1.16e+003 hr

    Click to predict properties on the Chemicalize site


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