ChemSpider 2D Image | N-[4-(5,6-Dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-methylpropanamide | C19H20N2O2

N-[4-(5,6-Dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-methylpropanamide

  • Molecular FormulaC19H20N2O2
  • Average mass308.374 Da
  • Monoisotopic mass308.152466 Da
  • ChemSpider ID766959

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

N-[4-(5,6-Dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-methylpropanamid [German] [ACD/IUPAC Name]
N-[4-(5,6-Dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-methylpropanamide [ACD/IUPAC Name]
N-[4-(5,6-Diméthyl-1,3-benzoxazol-2-yl)phényl]-2-méthylpropanamide [French] [ACD/IUPAC Name]
Propanamide, N-[4-(5,6-dimethyl-2-benzoxazolyl)phenyl]-2-methyl- [ACD/Index Name]
797808-25-4 [RN]
AC1LGX2J
AGN-PC-0JXGCR
CHEMBL1588780
cid_878218
MolPort-001-985-204
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02866478 [DBID]
MLS000109473 [DBID]
SMR000105416 [DBID]
ZINC00447662 [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: 490.5±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.7±3.0 kJ/mol
    Flash Point: 250.5±25.4 °C
    Index of Refraction: 1.616
    Molar Refractivity: 92.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.11
    ACD/LogD (pH 5.5): 4.45
    ACD/BCF (pH 5.5): 1419.94
    ACD/KOC (pH 5.5): 6275.44
    ACD/LogD (pH 7.4): 4.45
    ACD/BCF (pH 7.4): 1423.93
    ACD/KOC (pH 7.4): 6293.04
    Polar Surface Area: 55 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 46.4±3.0 dyne/cm
    Molar Volume: 263.9±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-010  (Modified Grain method)
    Subcooled liquid VP: 2.78E-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):  1.312
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.136 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.721E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -11.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9202
   Biowin2 (Non-Linear Model)     :   0.9224
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3138  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4712  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0037
   Biowin6 (MITI Non-Linear Model):   0.0145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3729
 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):  3.71E-006 Pa (2.78E-008 mm Hg)
  Log Koa (Koawin est  ): 15.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.809 
       Octanol/air (Koa) model:  1.8E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.7446 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.934 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.077E+004
      Log Koc:  4.850 

 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 = 2.836 (BCF = 685.8)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.909E+009  hours   (3.295E+008 days)
    Half-Life from Model Lake : 8.628E+010  hours   (3.595E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       4.01e-005       5.87         1000       
   Water     9.75            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  8.98            8.1e+003     0          
     Persistence Time: 2.02e+003 hr

    Click to predict properties on the Chemicalize site


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