ChemSpider 2D Image | 2-(4-(dimethylamino)phenyl)benzo[d]oxazol-5-amine | C15H15N3O

2-(4-(dimethylamino)phenyl)benzo[d]oxazol-5-amine

  • Molecular FormulaC15H15N3O
  • Average mass253.299 Da
  • Monoisotopic mass253.121506 Da
  • ChemSpider ID643135

More details:

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

116248-11-4 [RN]
2-(4-(dimethylamino)phenyl)benzo[d]oxazol-5-amine
2-[4-(Dimethylamino)phenyl]-1,3-benzoxazol-5-amin [German] [ACD/IUPAC Name]
2-[4-(Dimethylamino)phenyl]-1,3-benzoxazol-5-amine [ACD/IUPAC Name]
2-[4-(Diméthylamino)phényl]-1,3-benzoxazol-5-amine [French] [ACD/IUPAC Name]
5-Benzoxazolamine, 2-[4-(dimethylamino)phenyl]- [ACD/Index Name]
[4-(5-aminobenzoxazol-2-yl)phenyl]dimethylamine
2-(4-dimethylamino-phenyl)benzooxazol-5-ylamine
2-(4-Dimethylaminophenyl)benzooxazol-5-ylamine
2-(4-Dimethylamino-phenyl)-benzooxazol-5-ylamine
More...

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

BAS 00413186 [DBID]
CCRIS 4693 [DBID]
ChemDiv2_000117 [DBID]
ZINC00154947 [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: 423.7±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.8±3.0 kJ/mol
    Flash Point: 210.0±23.2 °C
    Index of Refraction: 1.681
    Molar Refractivity: 77.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.15
    ACD/LogD (pH 5.5): 0.51
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.23
    ACD/LogD (pH 7.4): 1.98
    ACD/BCF (pH 7.4): 12.11
    ACD/KOC (pH 7.4): 123.45
    Polar Surface Area: 55 Å2
    Polarizability: 30.8±0.5 10-24cm3
    Surface Tension: 55.7±3.0 dyne/cm
    Molar Volume: 205.1±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.78E-008  (Modified Grain method)
    Subcooled liquid VP: 3.03E-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):  103
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  116.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.165E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -10.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1879
   Biowin2 (Non-Linear Model)     :   0.0089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2496  (months      )
   Biowin4 (Primary Survey Model) :   3.0859  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2256
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3437
 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):  0.000404 Pa (3.03E-006 mm Hg)
  Log Koa (Koawin est  ): 13.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00743 
       Octanol/air (Koa) model:  11.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.211 
       Mackay model           :  0.373 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 297.8844 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.853 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.292 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.839E+004
      Log Koc:  4.453 

 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 = 1.412 (BCF = 25.83)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.148E+009  hours   (1.312E+008 days)
    Half-Life from Model Lake : 3.434E+010  hours   (1.431E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       2.13e-006       0.862        1000       
   Water     12.3            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  0.171           1.3e+004     0          
     Persistence Time: 2.54e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement