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Search term: MF = 'C_{17}H_{19}N_{3}S'
ChemSpider 2D Image | N-Cyclopentyl-7-methyl-2-(2-thienyl)imidazo[1,2-a]pyridin-3-amine | C17H19N3S

N-Cyclopentyl-7-methyl-2-(2-thienyl)imidazo[1,2-a]pyridin-3-amine

  • Molecular FormulaC17H19N3S
  • Average mass297.418 Da
  • Monoisotopic mass297.129974 Da
  • ChemSpider ID752840

More details:

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

Cyclopentyl-(7-methyl-2-thiophen-2-yl-imidazo[1,2-a]pyridin-3-yl)-amine
Imidazo[1,2-a]pyridin-3-amine, N-cyclopentyl-7-methyl-2-(2-thienyl)- [ACD/Index Name]
N-Cyclopentyl-7-methyl-2-(2-thienyl)imidazo[1,2-a]pyridin-3-amin [German] [ACD/IUPAC Name]
N-Cyclopentyl-7-methyl-2-(2-thienyl)imidazo[1,2-a]pyridin-3-amine [ACD/IUPAC Name]
N-Cyclopentyl-7-méthyl-2-(2-thiényl)imidazo[1,2-a]pyridin-3-amine [French] [ACD/IUPAC Name]
461002-35-7 [RN]
N-cyclopentyl-7-methyl-2-(thiophen-2-yl)imidazo[1,2-a]pyridin-3-amine
N-cyclopentyl-7-methyl-2-thiophen-2-ylimidazo[1,2-a]pyridin-3-amine

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

BAS 03929640 [DBID]
ZINC00417899 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.710
    Molar Refractivity: 88.4±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.07
    ACD/LogD (pH 5.5): 1.61
    ACD/BCF (pH 5.5): 2.79
    ACD/KOC (pH 5.5): 16.26
    ACD/LogD (pH 7.4): 3.05
    ACD/BCF (pH 7.4): 76.20
    ACD/KOC (pH 7.4): 443.87
    Polar Surface Area: 58 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 52.0±7.0 dyne/cm
    Molar Volume: 226.1±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.19E-010  (Modified Grain method)
    Subcooled liquid VP: 5.99E-008 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):  0.3777
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2993 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.450E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -10.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4269
   Biowin2 (Non-Linear Model)     :   0.0728
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3321  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2417  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1483
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8267
 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):  7.99E-006 Pa (5.99E-008 mm Hg)
  Log Koa (Koawin est  ): 15.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.376 
       Octanol/air (Koa) model:  1.08E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.931 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 237.7786 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.540 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.081E+004
      Log Koc:  4.318 

 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 = 3.382 (BCF = 2409)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.097E+008  hours   (3.79E+007 days)
    Half-Life from Model Lake : 9.923E+009  hours   (4.135E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       0.000127        1.08         1000       
   Water     6.56            900          1000       
   Soil      65.2            1.8e+003     1000       
   Sediment  28.2            8.1e+003     0          
     Persistence Time: 2.51e+003 hr

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