ChemSpider 2D Image | 2-Biphenyl-4-yl-benzooxazol-5-ylamine | C19H14N2O

2-Biphenyl-4-yl-benzooxazol-5-ylamine

  • Molecular FormulaC19H14N2O
  • Average mass286.327 Da
  • Monoisotopic mass286.110626 Da
  • ChemSpider ID629498

More details:

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

2-(1,1'-BIPHENYL)-4-YL-1,3-BENZOXAZOL-5-AMINE
2-(4-Biphenylyl)-1,3-benzoxazol-5-amin [German] [ACD/IUPAC Name]
2-(4-Biphenylyl)-1,3-benzoxazol-5-amine [ACD/IUPAC Name]
2-(4-Biphénylyl)-1,3-benzoxazol-5-amine [French] [ACD/IUPAC Name]
2-Biphenyl-4-yl-benzooxazol-5-ylamine
5-Benzoxazolamine, 2-[1,1'-biphenyl]-4-yl- [ACD/Index Name]
93075-61-7 [RN]
MFCD02052998 [MDL number]
1,3-Benzoxazol-5-amine, 2-[1,1'-biphenyl]-4-yl-
2-([1,1'-biphenyl]-4-yl)benzo[d]oxazol-5-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZERO/005855 [DBID]
ZINC00123118 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 471.2±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.4±3.0 kJ/mol
Flash Point: 238.8±24.0 °C
Index of Refraction: 1.681
Molar Refractivity: 87.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 21.37
ACD/KOC (pH 5.5): 106.97
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 570.95
ACD/KOC (pH 7.4): 2858.29
Polar Surface Area: 52 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 232.4±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-009  (Modified Grain method)
    Subcooled liquid VP: 7.93E-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):  2.958
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1593 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.286E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -10.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.563
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5056
   Biowin2 (Non-Linear Model)     :   0.2377
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4535  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3311  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1988
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3687
 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):  1.06E-005 Pa (7.93E-008 mm Hg)
  Log Koa (Koawin est  ): 14.563
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.284 
       Octanol/air (Koa) model:  89.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.911 
       Mackay model           :  0.958 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.1620 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.269 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.934 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.302E+006
      Log Koc:  6.362 

 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 = 2.634 (BCF = 430.2)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.928E+008  hours   (2.887E+007 days)
    Half-Life from Model Lake : 7.558E+009  hours   (3.149E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       0.000161        2.54         1000       
   Water     10.4            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  5.29            8.1e+003     0          
     Persistence Time: 1.94e+003 hr

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