ChemSpider 2D Image | N-(2-Pyridinyl)-1,3-benzoxazol-2-amine | C12H9N3O

N-(2-Pyridinyl)-1,3-benzoxazol-2-amine

  • Molecular FormulaC12H9N3O
  • Average mass211.219 Da
  • Monoisotopic mass211.074554 Da
  • ChemSpider ID1724013

More details:






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

2-Benzoxazolamine, N-2-pyridinyl- [ACD/Index Name]
6458-60-2 [RN]
N-(2-Pyridinyl)-1,3-benzoxazol-2-amin [German] [ACD/IUPAC Name]
N-(2-Pyridinyl)-1,3-benzoxazol-2-amine [ACD/IUPAC Name]
N-(2-Pyridinyl)-1,3-benzoxazol-2-amine [French] [ACD/IUPAC Name]
N-(Pyridin-2-yl)benzo[d]oxazol-2-amine
[6458-60-2] [RN]
4,4'-((2-Hydroxyphenyl)methylene)bis(2,3,6-trimethylphenol)
MFCD00547709 [MDL number]
N-(pyridin-2-yl)-1,3-benzoxazol-2-amine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 376.5±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.4±3.0 kJ/mol
Flash Point: 181.5±25.7 °C
Index of Refraction: 1.708
Molar Refractivity: 62.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.05
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 35.96
ACD/KOC (pH 5.5): 451.01
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.28
ACD/KOC (pH 7.4): 454.98
Polar Surface Area: 51 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 62.6±3.0 dyne/cm
Molar Volume: 158.8±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.59E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000106 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):  88.35
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17573 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.017E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -11.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.235
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2587
   Biowin2 (Non-Linear Model)     :   0.0283
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3833  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4159  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0417
   Biowin6 (MITI Non-Linear Model):   0.0134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4359
 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):  0.0141 Pa (0.000106 mm Hg)
  Log Koa (Koawin est  ): 14.235
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000212 
       Octanol/air (Koa) model:  42.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00761 
       Mackay model           :  0.0167 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.8099 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.563 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.136E+004
      Log Koc:  4.055 

 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 = 1.677 (BCF = 47.58)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.862E+009  hours   (2.026E+008 days)
    Half-Life from Model Lake : 5.304E+010  hours   (2.21E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       1.34e-006       1.13         1000       
   Water     12.5            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.349           8.1e+003     0          
     Persistence Time: 1.79e+003 hr




                    

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