ChemSpider 2D Image | (2,3-Dimethoxy-benzyl)-(4-oxazolo[4,5-b]pyridin-2-yl-phenyl)-amine | C21H19N3O3

(2,3-Dimethoxy-benzyl)-(4-oxazolo[4,5-b]pyridin-2-yl-phenyl)-amine

  • Molecular FormulaC21H19N3O3
  • Average mass361.394 Da
  • Monoisotopic mass361.142639 Da
  • ChemSpider ID2268056

More details:

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

(2,3-Dimethoxy-benzyl)-(4-oxazolo[4,5-b]pyridin-2-yl-phenyl)-amine
Benzenemethanamine, 2,3-dimethoxy-N-(4-oxazolo[4,5-b]pyridin-2-ylphenyl)- [ACD/Index Name]
N-(2,3-Dimethoxybenzyl)-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)anilin [German] [ACD/IUPAC Name]
N-(2,3-Dimethoxybenzyl)-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline [ACD/IUPAC Name]
N-(2,3-Diméthoxybenzyl)-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline [French] [ACD/IUPAC Name]
(2,3-dimethoxybenzyl)(4-[1,3]oxazolo[4,5-b]pyridin-2-ylphenyl)amine
878452-77-8 [RN]
AC1MH4LT
AGN-PC-0KNMHW
AKOS000725739
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/43369676 [DBID]
BAS 15389507 [DBID]
ZINC04418074 [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: 503.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.2±3.0 kJ/mol
    Flash Point: 258.1±30.1 °C
    Index of Refraction: 1.652
    Molar Refractivity: 104.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.73
    ACD/LogD (pH 5.5): 3.64
    ACD/BCF (pH 5.5): 342.39
    ACD/KOC (pH 5.5): 2268.46
    ACD/LogD (pH 7.4): 3.64
    ACD/BCF (pH 7.4): 342.61
    ACD/KOC (pH 7.4): 2269.92
    Polar Surface Area: 69 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 52.7±3.0 dyne/cm
    Molar Volume: 286.2±3.0 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) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-010  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  11.02
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.437E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -15.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.349
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6056
   Biowin2 (Non-Linear Model)     :   0.6145
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1493  (months      )
   Biowin4 (Primary Survey Model) :   3.3722  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1030
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2065
 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):  1.92E-006 Pa (1.44E-008 mm Hg)
  Log Koa (Koawin est  ): 18.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56 
       Octanol/air (Koa) model:  5.48E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.6764 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.250 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.14E+005
      Log Koc:  5.497 

 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 = 1.717 (BCF = 52.14)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.371E+013  hours   (3.071E+012 days)
    Half-Life from Model Lake : 8.041E+014  hours   (3.35E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       6.75e-009       2.5          1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.355           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

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