ChemSpider 2D Image | 4-[2-(1,3-Benzoxazol-2-yl)ethyl]aniline | C15H14N2O

4-[2-(1,3-Benzoxazol-2-yl)ethyl]aniline

  • Molecular FormulaC15H14N2O
  • Average mass238.285 Da
  • Monoisotopic mass238.110611 Da
  • ChemSpider ID567059

More details:






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

4-[2-(1,3-Benzoxazol-2-yl)ethyl]anilin [German] [ACD/IUPAC Name]
4-[2-(1,3-Benzoxazol-2-yl)ethyl]aniline [ACD/IUPAC Name]
4-[2-(1,3-Benzoxazol-2-yl)éthyl]aniline [French] [ACD/IUPAC Name]
Benzenamine, 4-[2-(2-benzoxazolyl)ethyl]- [ACD/Index Name]
{4-[2-(1,3-benzoxazol-2-yl)ethyl]phenyl}amine
39921-38-5 [RN]
4-(2-(Benzo[d]oxazol-2-yl)ethyl)aniline
4-(2-Benzooxazol-2-yl-ethyl)-phenylamine
4-(2-benzoxazol-2-ylethyl)phenylamine

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

BAS 00329088 [DBID]
EU-0000754 [DBID]
MFCD00608319 [DBID]
MLS000033106 [DBID]
SMR000008599 [DBID]
TimTec1_007078 [DBID]
ZINC00241750 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 417.5±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.1±3.0 kJ/mol
Flash Point: 206.3±24.0 °C
Index of Refraction: 1.667
Molar Refractivity: 72.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 55.00
ACD/KOC (pH 5.5): 586.39
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 64.11
ACD/KOC (pH 7.4): 683.49
Polar Surface Area: 52 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 55.7±3.0 dyne/cm
Molar Volume: 195.4±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.97E-007  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  25.62
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.566 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.530E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -8.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5097
   Biowin2 (Non-Linear Model)     :   0.2446
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3879  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2585  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2001
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4487
 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):  0.00168 Pa (1.26E-005 mm Hg)
  Log Koa (Koawin est  ): 12.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00179 
       Octanol/air (Koa) model:  0.743 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0606 
       Mackay model           :  0.125 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.8088 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.824 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.394E+004
      Log Koc:  4.531 

 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 = 2.032 (BCF = 107.6)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.149E+007  hours   (1.312E+006 days)
    Half-Life from Model Lake : 3.435E+008  hours   (1.431E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       0.000228        1.65         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.942           8.1e+003     0          
     Persistence Time: 1.84e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement