ChemSpider 2D Image | 3-(2-Oxo-1,3-benzoxazol-3(2H)-yl)-N-(2-thienylmethyl)propanamide | C15H14N2O3S

3-(2-Oxo-1,3-benzoxazol-3(2H)-yl)-N-(2-thienylmethyl)propanamide

  • Molecular FormulaC15H14N2O3S
  • Average mass302.348 Da
  • Monoisotopic mass302.072510 Da
  • ChemSpider ID671307

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

3(2H)-Benzoxazolepropanamide, 2-oxo-N-(2-thienylmethyl)- [ACD/Index Name]
3-(2-Oxo-1,3-benzoxazol-3(2H)-yl)-N-(2-thienylmethyl)propanamid [German] [ACD/IUPAC Name]
3-(2-Oxo-1,3-benzoxazol-3(2H)-yl)-N-(2-thienylmethyl)propanamide [ACD/IUPAC Name]
3-(2-Oxo-1,3-benzoxazol-3(2H)-yl)-N-(2-thiénylméthyl)propanamide [French] [ACD/IUPAC Name]
3-(2-oxo(3-hydrobenzoxazol-3-yl))-N-(2-thienylmethyl)propanamide
3-(2-oxo-1,3-benzoxazol-3(2H)-yl)-N-(thiophen-2-ylmethyl)propanamide
3-(2-oxo-1,3-benzoxazol-3-yl)-N-(thiophen-2-ylmethyl)propanamide
3-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)-N-[(thiophen-2-yl)methyl]propanamide
3-(2-oxobenzo[d]oxazol-3(2H)-yl)-N-(thiophen-2-ylmethyl)propanamide
851988-93-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

IFLab1_003143 [DBID]
MLS000045409 [DBID]
MLS000102027 [DBID]
SMR000016491 [DBID]
ZINC00245787 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.630
    Molar Refractivity: 79.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.70
    ACD/LogD (pH 5.5): 2.23
    ACD/BCF (pH 5.5): 29.23
    ACD/KOC (pH 5.5): 389.81
    ACD/LogD (pH 7.4): 2.23
    ACD/BCF (pH 7.4): 29.23
    ACD/KOC (pH 7.4): 389.81
    Polar Surface Area: 87 Å2
    Polarizability: 31.6±0.5 10-24cm3
    Surface Tension: 57.6±3.0 dyne/cm
    Molar Volume: 223.8±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.47E-011  (Modified Grain method)
    Subcooled liquid VP: 9.35E-009 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):  163
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91.318 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.823E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -9.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8933
   Biowin2 (Non-Linear Model)     :   0.9180
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4301  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8106  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0035
   Biowin6 (MITI Non-Linear Model):   0.0348
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3552
 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):  1.25E-006 Pa (9.35E-009 mm Hg)
  Log Koa (Koawin est  ): 11.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.41 
       Octanol/air (Koa) model:  0.0394 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.759 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.3112 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.825 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  169
      Log Koc:  2.228 

 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 = 0.980 (BCF = 9.55)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.407E+007  hours   (1.836E+006 days)
    Half-Life from Model Lake : 4.808E+008  hours   (2.003E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       0.0244          3.65         1000       
   Water     20.9            900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 1.38e+003 hr

    Click to predict properties on the Chemicalize site


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