ChemSpider 2D Image | 2-(1,3-Benzoxazol-2-ylsulfanyl)-N-benzylacetamide | C16H14N2O2S

2-(1,3-Benzoxazol-2-ylsulfanyl)-N-benzylacetamide

  • Molecular FormulaC16H14N2O2S
  • Average mass298.360 Da
  • Monoisotopic mass298.077606 Da
  • ChemSpider ID586790

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

2-(1,3-Benzoxazol-2-ylsulfanyl)-N-benzylacetamid [German] [ACD/IUPAC Name]
2-(1,3-Benzoxazol-2-ylsulfanyl)-N-benzylacetamide [ACD/IUPAC Name]
2-(1,3-Benzoxazol-2-ylsulfanyl)-N-benzylacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(2-benzoxazolylthio)-N-(phenylmethyl)- [ACD/Index Name]
2-(1,3-benzoxazol-2-ylthio)-N-benzylacetamide
2-(Benzooxazol-2-ylsulfanyl)-N-benzyl-acetamide
2-benzoxazol-2-ylthio-N-benzylacetamide
311777-95-4 [RN]
AC1LDRSU
AGN-PC-0JUR8G
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1454/0064180 [DBID]
BIM-0018517.P001 [DBID]
CBMicro_018426 [DBID]
EU-0018151 [DBID]
ZINC00036111 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.672
    Molar Refractivity: 85.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.62
    ACD/LogD (pH 5.5): 2.71
    ACD/BCF (pH 5.5): 67.82
    ACD/KOC (pH 5.5): 712.05
    ACD/LogD (pH 7.4): 2.71
    ACD/BCF (pH 7.4): 67.82
    ACD/KOC (pH 7.4): 712.06
    Polar Surface Area: 80 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 62.9±5.0 dyne/cm
    Molar Volume: 227.0±5.0 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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.2E-010  (Modified Grain method)
    Subcooled liquid VP: 4.59E-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):  37.72
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.39E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.412E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -13.657  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9437
   Biowin2 (Non-Linear Model)     :   0.9631
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5076  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6276  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0188
   Biowin6 (MITI Non-Linear Model):   0.0215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3538
 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):  6.12E-006 Pa (4.59E-008 mm Hg)
  Log Koa (Koawin est  ): 16.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.49 
       Octanol/air (Koa) model:  9.93E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.947 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.6617 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.653 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.479E+005
      Log Koc:  5.170 

 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 = 1.574 (BCF = 37.5)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  5.39E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.876E+012  hours   (7.818E+010 days)
    Half-Life from Model Lake : 2.047E+013  hours   (8.528E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       1.14e-007       3.3          1000       
   Water     13              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.266           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

    Click to predict properties on the Chemicalize site


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