ChemSpider 2D Image | 2-{[(2-Oxo-1,3-benzoxazol-3(2H)-yl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid | C18H16N2O5S

2-{[(2-Oxo-1,3-benzoxazol-3(2H)-yl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

  • Molecular FormulaC18H16N2O5S
  • Average mass372.395 Da
  • Monoisotopic mass372.078003 Da
  • ChemSpider ID929523

More details:

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

2-{[(2-Oxo-1,3-benzoxazol-3(2H)-yl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophen-3-carbonsäure [German] [ACD/IUPAC Name]
2-{[(2-Oxo-1,3-benzoxazol-3(2H)-yl)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid [ACD/IUPAC Name]
Acide 2-{[2-(2-oxo-1,3-benzoxazol-3(2H)-yl)acétyl]amino}-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxylique [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-[[2-(2-oxo-3(2H)-benzoxazolyl)acetyl]amino]- [ACD/Index Name]
2-(2-(2-oxobenzo[d]oxazol-3(2H)-yl)acetamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic acid
2-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
2-[2-(2-oxo-3-hydrobenzoxazol-3-yl)acetylamino]-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic acid
2-[2-(2-Oxo-benzooxazol-3-yl)-acetylamino]-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid
701238-57-5 [RN]

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

BAS 07459872 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.706
    Molar Refractivity: 95.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.63
    ACD/LogD (pH 5.5): 2.72
    ACD/BCF (pH 5.5): 36.52
    ACD/KOC (pH 5.5): 214.61
    ACD/LogD (pH 7.4): 1.10
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.05
    Polar Surface Area: 124 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 77.0±3.0 dyne/cm
    Molar Volume: 244.5±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-014  (Modified Grain method)
    Subcooled liquid VP: 1.17E-011 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):  3.635
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.38869 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.898E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -12.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.695
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1461
   Biowin2 (Non-Linear Model)     :   0.9933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2135  (months      )
   Biowin4 (Primary Survey Model) :   3.5802  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0747
   Biowin6 (MITI Non-Linear Model):   0.0342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3056
 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):  1.56E-009 Pa (1.17E-011 mm Hg)
  Log Koa (Koawin est  ): 15.695
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E+003 
       Octanol/air (Koa) model:  1.22E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.0433 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.458 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.02
      Log Koc:  1.826 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.485E+010  hours   (2.285E+009 days)
    Half-Life from Model Lake : 5.983E+011  hours   (2.493E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       0.0119          2.92         1000       
   Water     9.74            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  1.14            1.3e+004     0          
     Persistence Time: 2.57e+003 hr

    Click to predict properties on the Chemicalize site


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