ChemSpider 2D Image | noberastine | C17H21N5O

noberastine

  • Molecular FormulaC17H21N5O
  • Average mass311.382 Da
  • Monoisotopic mass311.174622 Da
  • ChemSpider ID54567

More details:

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

110588-56-2 [RN]
3-(5-methylfurfuryl)-2-(4-piperidylamino)-3h-imidazo[4,5-b]pyridine
3-[(5-Methyl-2-furyl)methyl]-N-(4-piperidinyl)-3H-imidazo[4,5-b]pyridin-2-amin [German] [ACD/IUPAC Name]
3-[(5-Methyl-2-furyl)methyl]-N-(4-piperidinyl)-3H-imidazo[4,5-b]pyridin-2-amine [ACD/IUPAC Name]
3-[(5-Méthyl-2-furyl)méthyl]-N-(4-pipéridinyl)-3H-imidazo[4,5-b]pyridin-2-amine [French] [ACD/IUPAC Name]
3-[(5-Methyl-2-furyl)methyl]-N-(piperidin-4-yl)-3H-imidazo[4,5-b]pyridin-2-amine
3H-Imidazo[4,5-b]pyridin-2-amine, 3-[(5-methyl-2-furanyl)methyl]-N-4-piperidinyl- [ACD/Index Name]
9HPD98OUWN
noberastine [INN]
noberastinum [Latin] [INN]
More...

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

6235 [DBID]
R 64947 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 515.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 265.7±32.9 °C
Index of Refraction: 1.702
Molar Refractivity: 88.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): -1.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 68 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 53.9±7.0 dyne/cm
Molar Volume: 227.5±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-010  (Modified Grain method)
    Subcooled liquid VP: 2.43E-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):  393
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5655e+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 :   1.64E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.492E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -14.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.024
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5741
   Biowin2 (Non-Linear Model)     :   0.1634
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3257  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2648  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2204
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5613
 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):  3.24E-006 Pa (2.43E-008 mm Hg)
  Log Koa (Koawin est  ): 17.024
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.926 
       Octanol/air (Koa) model:  2.59E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 444.3715 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.330 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.952E+005
      Log Koc:  5.290 

 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 = 1.496 (BCF = 31.36)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   6.3E+012  hours   (2.625E+011 days)
    Half-Life from Model Lake : 6.872E+013  hours   (2.864E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       6.7e-008        0.578        1000       
   Water     13.5            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.222           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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