ChemSpider 2D Image | 1'-Isopropyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine] | C13H22N4

1'-Isopropyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

  • Molecular FormulaC13H22N4
  • Average mass234.341 Da
  • Monoisotopic mass234.184448 Da
  • ChemSpider ID17460386

More details:

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

1'-(propan-2-yl)-3,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
1'-Isopropyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine] [ACD/IUPAC Name]
929809-29-0 [RN]
Spiro[4H-imidazo[4,5-c]pyridine-4,4'-piperidine], 1,5,6,7-tetrahydro-1'-(1-methylethyl)- [ACD/Index Name]
1'-Isopropyl-3,5,6,7-tetrahydrospiro[imidazo-[4,5-c]pyridine-4,4'-piperidine]
1'-isopropylspiro[3,5,6,7-tetrahydroimidazo[4,5-c]pyridine-4,4'-piperidine]
1'-propan-2-ylspiro[1,5,6,7-tetrahydroimidazo[4,5-c]pyridine-4,4'-piperidine]
MFCD09749784 [MDL number]
NS-03131
spiro[4H-imidazo[4,5-c]pyridine-4,4'-piperidine], 3,5,6,7-tetrahydro-1'(1-methylethyl)

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 433.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.0±3.0 kJ/mol
    Flash Point: 216.1±28.7 °C
    Index of Refraction: 1.583
    Molar Refractivity: 68.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.25
    ACD/LogD (pH 5.5): -2.99
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.67
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 44 Å2
    Polarizability: 27.0±0.5 10-24cm3
    Surface Tension: 52.6±5.0 dyne/cm
    Molar Volume: 204.0±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) =  0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.45E-008  (Modified Grain method)
    Subcooled liquid VP: 2.69E-006 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):  1.839e+005
       log Kow used: 0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1966e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.249E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.24  (KowWin est)
  Log Kaw used:  -10.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.015
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4553
   Biowin2 (Non-Linear Model)     :   0.0706
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1640  (months      )
   Biowin4 (Primary Survey Model) :   3.0429  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0323
   Biowin6 (MITI Non-Linear Model):   0.0209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5380
 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):  0.000359 Pa (2.69E-006 mm Hg)
  Log Koa (Koawin est  ): 11.015
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00836 
       Octanol/air (Koa) model:  0.0254 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.232 
       Mackay model           :  0.401 
       Octanol/air (Koa) model:  0.67 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 236.0201 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.544 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.316 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2534
      Log Koc:  3.404 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.24 (estimated)

 Volatilization from Water:
    Henry LC:  4.11E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.181E+009  hours   (9.086E+007 days)
    Half-Life from Model Lake : 2.379E+010  hours   (9.912E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.56e-006       1.09         1000       
   Water     48.3            1.44e+003    1000       
   Soil      51.6            2.88e+003    1000       
   Sediment  0.0954          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement