ChemSpider 2D Image | 1,2-Dihydrospiro[indole-3,4'-piperidine] | C12H16N2

1,2-Dihydrospiro[indole-3,4'-piperidine]

  • Molecular FormulaC12H16N2
  • Average mass188.269 Da
  • Monoisotopic mass188.131348 Da
  • ChemSpider ID9963404

More details:

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

1,2-Dihydrospiro[indole-3,4'-piperidine] [ACD/IUPAC Name]
1,2-Dihydrospiro[indole-3,4'-piperidine] [German] [ACD/IUPAC Name]
1,2-Dihydrospiro[indole-3,4'-piperidine] [French] [ACD/IUPAC Name]
Spiro[3H-indole-3,4'-piperidine], 1,2-dihydro- [ACD/Index Name]
[171-75-5] [RN]
1,2-Dihydro-Spiro[3H-indole-3,4'-piperidine]
1,2-dihydrospiro[indole-3,4`-piperidine]
1,2-dihydrospiro[indole-3,4-piperidine]
1,2-dihydrospiroindole-3,4'-piperidine
171-75-5 [RN]
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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: 345.3±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.9±3.0 kJ/mol
    Flash Point: 217.0±19.7 °C
    Index of Refraction: 1.610
    Molar Refractivity: 57.8±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.57
    ACD/LogD (pH 5.5): -1.00
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.78
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 24 Å2
    Polarizability: 22.9±0.5 10-24cm3
    Surface Tension: 46.9±5.0 dyne/cm
    Molar Volume: 166.6±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000112  (Modified Grain method)
    Subcooled liquid VP: 0.000749 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):  5514
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19042 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.74E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.032E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -7.713  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3941
   Biowin2 (Non-Linear Model)     :   0.1011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4605  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3576  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2267
   Biowin6 (MITI Non-Linear Model):   0.0864
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5805
 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):  0.0999 Pa (0.000749 mm Hg)
  Log Koa (Koawin est  ): 10.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3E-005 
       Octanol/air (Koa) model:  0.00253 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00108 
       Mackay model           :  0.0024 
       Octanol/air (Koa) model:  0.168 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.2072 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.884 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00174 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1402
      Log Koc:  3.147 

 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 = 1.073 (BCF = 11.84)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.74E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.695E+006  hours   (7.062E+004 days)
    Half-Life from Model Lake : 1.849E+007  hours   (7.704E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       0.00395         1.77         1000       
   Water     18.6            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.109           8.1e+003     0          
     Persistence Time: 1.52e+003 hr

    Click to predict properties on the Chemicalize site


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