ChemSpider 2D Image | 2-(5,6,7,8-Tetrahydro-2-naphthalenyl)imidazo[1,2-a]pyridine | C17H16N2

2-(5,6,7,8-Tetrahydro-2-naphthalenyl)imidazo[1,2-a]pyridine

  • Molecular FormulaC17H16N2
  • Average mass248.322 Da
  • Monoisotopic mass248.131348 Da
  • ChemSpider ID3902326

More details:

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

2-(5,6,7,8-Tétrahydro-2-naphtalényl)imidazo[1,2-a]pyridine [French] [ACD/IUPAC Name]
2-(5,6,7,8-Tetrahydro-2-naphthalenyl)imidazo[1,2-a]pyridine [ACD/IUPAC Name]
2-(5,6,7,8-Tetrahydro-2-naphthalinyl)imidazo[1,2-a]pyridin [German] [ACD/IUPAC Name]
2-(5,6,7,8-tetrahydronaphthalen-2-yl)imidazo[1,2-a]pyridine
881040-63-7 [RN]
Imidazo[1,2-a]pyridine, 2-(5,6,7,8-tetrahydro-2-naphthalenyl)- [ACD/Index Name]
2-(5,6,7,8-Tetrahydro-naphthalen-2-yl)-imidazo[1,2-a]pyridine
MFCD04966985
QA-4309

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

ZINC02534096 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.671
Molar Refractivity: 77.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 148.90
ACD/KOC (pH 5.5): 585.25
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1828.33
ACD/KOC (pH 7.4): 7186.00
Polar Surface Area: 17 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 47.5±7.0 dyne/cm
Molar Volume: 207.7±7.0 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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-007  (Modified Grain method)
    Subcooled liquid VP: 2.74E-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):  0.6617
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.79536 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.778E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -6.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6293
   Biowin2 (Non-Linear Model)     :   0.3734
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6504  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4895  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1119
   Biowin6 (MITI Non-Linear Model):   0.0469
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3417
 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):  0.000365 Pa (2.74E-006 mm Hg)
  Log Koa (Koawin est  ): 11.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00821 
       Octanol/air (Koa) model:  0.0741 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.229 
       Mackay model           :  0.396 
       Octanol/air (Koa) model:  0.856 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 255.7194 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.502 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    17.113750 E-17 cm3/molecule-sec
      Half-Life =     0.067 Days (at 7E11 mol/cm3)
      Half-Life =      1.607 Hrs
   Fraction sorbed to airborne particulates (phi): 0.313 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.748E+004
      Log Koc:  4.439 

 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 = 3.414 (BCF = 2593)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.213E+004  hours   (2172 days)
    Half-Life from Model Lake : 5.688E+005  hours   (2.37E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              85.90  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.17  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       0.0151          0.618        1000       
   Water     8.36            900          1000       
   Soil      52.6            1.8e+003     1000       
   Sediment  39              8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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