ChemSpider 2D Image | 5-Amino-2-(3-aminophenyl)benzoxazole | C13H11N3O

5-Amino-2-(3-aminophenyl)benzoxazole

  • Molecular FormulaC13H11N3O
  • Average mass225.246 Da
  • Monoisotopic mass225.090210 Da
  • ChemSpider ID666653

More details:






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

13676-48-7 [RN]
2-(3-Aminophenyl)-1,3-benzoxazol-5-amin [German] [ACD/IUPAC Name]
2-(3-Aminophenyl)-1,3-benzoxazol-5-amine [ACD/IUPAC Name]
2-(3-Aminophényl)-1,3-benzoxazol-5-amine [French] [ACD/IUPAC Name]
5-Amino-2-(3-aminophenyl)benzoxazole
5-Benzoxazolamine, 2-(3-aminophenyl)- [ACD/Index Name]
1007476-82-5 [RN]
13676-47-6 [RN]
13707-90-9 [RN]
2-(3-Aminophenyl)benzo[d]oxazol-5-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03420930 [DBID]
ZINC00235493 [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: 450.0±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.9±3.0 kJ/mol
    Flash Point: 225.9±23.2 °C
    Index of Refraction: 1.729
    Molar Refractivity: 67.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 4
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.76
    ACD/LogD (pH 5.5): -0.29
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.85
    ACD/LogD (pH 7.4): 1.16
    ACD/BCF (pH 7.4): 3.97
    ACD/KOC (pH 7.4): 80.52
    Polar Surface Area: 78 Å2
    Polarizability: 26.8±0.5 10-24cm3
    Surface Tension: 66.8±3.0 dyne/cm
    Molar Volume: 169.4±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) =  1.65
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  426.06  (Adapted Stein & Brown method)
        Melting Pt (deg C):  178.06  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.92E-008  (Modified Grain method)
        Subcooled liquid VP: 1.92E-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):  1262
           log Kow used: 1.65 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  455.29 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.59E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.155E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.65  (KowWin est)
      Log Kaw used:  -12.570  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.220
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1728
       Biowin2 (Non-Linear Model)     :   0.0179
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4315  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3060  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2158
       Biowin6 (MITI Non-Linear Model):   0.0037
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.3876
     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):  0.000256 Pa (1.92E-006 mm Hg)
      Log Koa (Koawin est  ): 14.220
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0117 
           Octanol/air (Koa) model:  40.7 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.297 
           Mackay model           :  0.484 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 282.3627 E-12 cm3/molecule-sec
          Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    27.274 Min
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.391 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.65E+004
          Log Koc:  4.217 
    
     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 = 0.569 (BCF = 3.71)
           log Kow used: 1.65 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.59E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.333E+011  hours   (5.556E+009 days)
        Half-Life from Model Lake : 1.455E+012  hours   (6.061E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.03  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.93  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       1.12e-007       0.909        1000       
       Water     29.9            900          1000       
       Soil      70              1.8e+003     1000       
       Sediment  0.0832          8.1e+003     0          
         Persistence Time: 1.25e+003 hr
    
    
    
    
                        

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