ChemSpider 2D Image | 2-Chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline | C12H8ClN3O

2-Chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline

  • Molecular FormulaC12H8ClN3O
  • Average mass245.664 Da
  • Monoisotopic mass245.035583 Da
  • ChemSpider ID588162

More details:






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

2-Chlor-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)anilin [German] [ACD/IUPAC Name]
2-Chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline [ACD/IUPAC Name]
2-Chloro-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)aniline [French] [ACD/IUPAC Name]
2-chloro-5-[1,3]oxazolo[4,5-b]pyridin-2-ylphenylamine
Benzenamine, 2-chloro-5-oxazolo[4,5-b]pyridin-2-yl- [ACD/Index Name]
(2-chloro-5-[1,3]oxazolo[4,5-b]pyridin-2-ylphenyl)amine
[354561-70-9]
2-chloro-5-(1,3-oxazolo[4,5-b]pyridin-2-yl)phenylamine
2-chloro-5-(oxazolo[4,5-b]pyridin-2-yl)aniline
2-chloro-5-[1,3]oxazolo[4,5-b]pyridin-2-ylaniline
More...

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

AM-879/15039001 [DBID]
BAS 06839492 [DBID]
MFCD02221086 [DBID]
MLS000526158 [DBID]
SMR000116632 [DBID]
ZINC00038188 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 394.0±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 192.1±26.5 °C
Index of Refraction: 1.696
Molar Refractivity: 66.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 46.47
ACD/KOC (pH 5.5): 543.22
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.48
ACD/KOC (pH 7.4): 543.27
Polar Surface Area: 65 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 64.6±3.0 dyne/cm
Molar Volume: 172.3±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-007  (Modified Grain method)
    Subcooled liquid VP: 5.42E-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):  341.3
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9784.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.657E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -12.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2144
   Biowin2 (Non-Linear Model)     :   0.0121
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3147  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2196  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1209
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4166
 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):  0.000723 Pa (5.42E-006 mm Hg)
  Log Koa (Koawin est  ): 14.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00415 
       Octanol/air (Koa) model:  50.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.13 
       Mackay model           :  0.249 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.1207 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.941 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.19 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.684E+004
      Log Koc:  4.226 

 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 = 0.981 (BCF = 9.58)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.07E+010  hours   (2.113E+009 days)
    Half-Life from Model Lake : 5.531E+011  hours   (2.305E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       1.95e-007       3.88         1000       
   Water     20              900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  0.0975          8.1e+003     0          
     Persistence Time: 1.51e+003 hr




                    

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