ChemSpider 2D Image | 1-[4-(5-Methyl-1,3-benzoxazol-2-yl)phenyl]methanamine | C15H14N2O

1-[4-(5-Methyl-1,3-benzoxazol-2-yl)phenyl]methanamine

  • Molecular FormulaC15H14N2O
  • Average mass238.285 Da
  • Monoisotopic mass238.110611 Da
  • ChemSpider ID4959090

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

1-[4-(5-Methyl-1,3-benzoxazol-2-yl)phenyl]methanamin [German] [ACD/IUPAC Name]
1-[4-(5-Methyl-1,3-benzoxazol-2-yl)phenyl]methanamine [ACD/IUPAC Name]
1-[4-(5-Méthyl-1,3-benzoxazol-2-yl)phényl]méthanamine [French] [ACD/IUPAC Name]
Benzenemethanamine, 4-(5-methyl-2-benzoxazolyl)- [ACD/Index Name]
(4-(5-methylbenzo[d]oxazol-2-yl)phenyl)methanamine
[4-(5-methyl-1,3-benzoxazol-2-yl)benzyl]amine
[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]methanamine
[4-(5-methylbenzoxazol-2-yl)phenyl]methylamine
4-(5-Methyl-benzooxazol-2-yl)-benzylamine
875000-07-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 11775564 [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: 375.1±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.3±3.0 kJ/mol
    Flash Point: 180.7±24.6 °C
    Index of Refraction: 1.639
    Molar Refractivity: 72.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.34
    ACD/LogD (pH 5.5): -0.17
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.26
    ACD/BCF (pH 7.4): 2.35
    ACD/KOC (pH 7.4): 24.21
    Polar Surface Area: 52 Å2
    Polarizability: 28.7±0.5 10-24cm3
    Surface Tension: 50.5±3.0 dyne/cm
    Molar Volume: 201.1±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.6E-007  (Modified Grain method)
    Subcooled liquid VP: 1.11E-005 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):  621.9
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  108.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.61E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.823E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -9.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8426
   Biowin2 (Non-Linear Model)     :   0.7878
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6222  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4787  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0798
   Biowin6 (MITI Non-Linear Model):   0.0262
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0337
 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):  0.00148 Pa (1.11E-005 mm Hg)
  Log Koa (Koawin est  ): 12.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00203 
       Octanol/air (Koa) model:  1.17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0682 
       Mackay model           :  0.14 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.8853 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.474 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.433E+005
      Log Koc:  5.156 

 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 = 1.692 (BCF = 49.17)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  6.61E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.367E+008  hours   (5.697E+006 days)
    Half-Life from Model Lake : 1.492E+009  hours   (6.215E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       5.46e-005       4.95         1000       
   Water     12.5            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.364           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


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