ChemSpider 2D Image | 4-[3-(1,3-benzodioxol-5-ylmethylamino)-7-methyl-2-imidazo[1,2-a]pyridinyl]phenol | C22H19N3O3

4-[3-(1,3-benzodioxol-5-ylmethylamino)-7-methyl-2-imidazo[1,2-a]pyridinyl]phenol

  • Molecular FormulaC22H19N3O3
  • Average mass373.405 Da
  • Monoisotopic mass373.142639 Da
  • ChemSpider ID2456882

More details:

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

4-[3-(1,3-benzodioxol-5-ylmethylamino)-7-methyl-2-imidazo[1,2-a]pyridinyl]phenol
4-{3-[(1,3-Benzodioxol-5-ylmethyl)amino]-7-methylimidazo[1,2-a]pyridin-2-yl}phenol [German] [ACD/IUPAC Name]
4-{3-[(1,3-Benzodioxol-5-ylmethyl)amino]-7-methylimidazo[1,2-a]pyridin-2-yl}phenol [ACD/IUPAC Name]
4-{3-[(1,3-Benzodioxol-5-ylméthyl)amino]-7-méthylimidazo[1,2-a]pyridin-2-yl}phénol [French] [ACD/IUPAC Name]
4-{3-[(Benzo[1,3]dioxol-5-ylmethyl)-amino]-7-methyl-imidazo[1,2-a]pyridin-2-yl}-phenol
Phenol, 4-[3-[(1,3-benzodioxol-5-ylmethyl)amino]-7-methylimidazo[1,2-a]pyridin-2-yl]- [ACD/Index Name]

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

ASN 05397250 [DBID]
MLS000123087 [DBID]
SMR000123687 [DBID]
ZINC04848446 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.691
Molar Refractivity: 104.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 1.37
ACD/KOC (pH 5.5): 9.27
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 15.65
ACD/KOC (pH 7.4): 106.16
Polar Surface Area: 68 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 53.5±7.0 dyne/cm
Molar Volume: 273.6±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-014  (Modified Grain method)
    Subcooled liquid VP: 7.65E-012 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):  1.671
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3339 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.528E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -18.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.917
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7703
   Biowin2 (Non-Linear Model)     :   0.8559
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1043  (months      )
   Biowin4 (Primary Survey Model) :   3.3260  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0141
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4584
 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):  1.02E-009 Pa (7.65E-012 mm Hg)
  Log Koa (Koawin est  ): 22.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.94E+003 
       Octanol/air (Koa) model:  2.03E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 281.1800 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.389 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.284E+005
      Log Koc:  5.516 

 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 = 2.913 (BCF = 817.9)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.803E+016  hours   (3.251E+015 days)
    Half-Life from Model Lake : 8.512E+017  hours   (3.547E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       1.26e-008       0.913        1000       
   Water     7.2             1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  11              1.3e+004     0          
     Persistence Time: 3.21e+003 hr

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