ChemSpider 2D Image | N-[4-(5-Chloro-1,3-benzoxazol-2-yl)phenyl]acetamide | C15H11ClN2O2

N-[4-(5-Chloro-1,3-benzoxazol-2-yl)phenyl]acetamide

  • Molecular FormulaC15H11ClN2O2
  • Average mass286.713 Da
  • Monoisotopic mass286.050903 Da
  • ChemSpider ID355830

More details:

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

Acetamide, N-[4-(5-chloro-2-benzoxazolyl)phenyl]- [ACD/Index Name]
N-[4-(5-Chlor-1,3-benzoxazol-2-yl)phenyl]acetamid [German] [ACD/IUPAC Name]
N-[4-(5-Chloro-1,3-benzoxazol-2-yl)phenyl]acetamide [ACD/IUPAC Name]
N-[4-(5-Chloro-1,3-benzoxazol-2-yl)phényl]acétamide [French] [ACD/IUPAC Name]
107609-10-9 [RN]
ACETAMIDE, N-[4-(5-CHLORO-2-BENZOXAZOLYL)PHENYL]
N-(4-((5-chlorobenzo[d]oxazol-2-yl)methyl)phenyl)acetamide
N-[4-(5-Chloro-benzooxazol-2-yl)-phenyl]-acetamide
N-[4-(5-chlorobenzoxazol-2-yl)phenyl]acetamide

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

BAS 00844476 [DBID]
NCI60_039813 [DBID]
NSC715277 [DBID]
ZINC00839479 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 477.2±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.1±3.0 kJ/mol
    Flash Point: 242.4±23.2 °C
    Index of Refraction: 1.668
    Molar Refractivity: 78.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.90
    ACD/LogD (pH 5.5): 3.31
    ACD/BCF (pH 5.5): 191.92
    ACD/KOC (pH 5.5): 1499.20
    ACD/LogD (pH 7.4): 3.31
    ACD/BCF (pH 7.4): 191.92
    ACD/KOC (pH 7.4): 1499.20
    Polar Surface Area: 55 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 55.2±3.0 dyne/cm
    Molar Volume: 209.9±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-009  (Modified Grain method)
    Subcooled liquid VP: 9.25E-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):  25.38
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.075 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.813E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -11.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.967
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6388
   Biowin2 (Non-Linear Model)     :   0.4045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3047  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4742  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0499
   Biowin6 (MITI Non-Linear Model):   0.0144
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8816
 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):  1.23E-005 Pa (9.25E-008 mm Hg)
  Log Koa (Koawin est  ): 14.967
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.243 
       Octanol/air (Koa) model:  228 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.898 
       Mackay model           :  0.951 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.5163 E-12 cm3/molecule-sec
      Half-Life =     0.791 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.496 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.924 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.404E+004
      Log Koc:  4.147 

 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 = 1.790 (BCF = 61.65)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.48E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.213E+010  hours   (9.22E+008 days)
    Half-Life from Model Lake : 2.414E+011  hours   (1.006E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       4.67e-006       19           1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.466           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


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