ChemSpider 2D Image | N-(3-Carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide | C22H23N3O3S

N-(3-Carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

  • Molecular FormulaC22H23N3O3S
  • Average mass409.501 Da
  • Monoisotopic mass409.146027 Da
  • ChemSpider ID2138249

More details:

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

4-Isoxazolecarboxamide, N-[3-(aminocarbonyl)-6-ethyl-4,5,6,7-tetrahydrobenzo[b]thien-2-yl]-5-methyl-3-phenyl- [ACD/Index Name]
N-(3-Carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-3-phenyl-1,2-oxazol-4-carboxamid [German] [ACD/IUPAC Name]
N-(3-Carbamoyl-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide [ACD/IUPAC Name]
N-(3-Carbamoyl-6-éthyl-4,5,6,7-tétrahydro-1-benzothiophén-2-yl)-5-méthyl-3-phényl-1,2-oxazole-4-carboxamide [French] [ACD/IUPAC Name]
313393-52-1 [RN]
5-Methyl-3-phenyl-isoxazole-4-carboxylic acid (3-carbamoyl-6-ethyl-4,5,6,7-tetrahydro-benzo[b]thiophen-2-yl)-amide
6-ethyl-2-[(5-methyl-3-phenylisoxazol-4-yl)carbonylamino]-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
AC1MEXZG
AGN-PC-0K26N9
FDFMQTDQVOUSNP-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11986390 [DBID]
BIM-0028812.P001 [DBID]
CBMicro_028927 [DBID]
ChemDiv1_020434 [DBID]
ChemDivAM_000785 [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: 530.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.6±3.0 kJ/mol
    Flash Point: 274.7±30.1 °C
    Index of Refraction: 1.635
    Molar Refractivity: 114.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.02
    ACD/LogD (pH 5.5): 4.10
    ACD/BCF (pH 5.5): 765.84
    ACD/KOC (pH 5.5): 4037.09
    ACD/LogD (pH 7.4): 4.10
    ACD/BCF (pH 7.4): 765.83
    ACD/KOC (pH 7.4): 4037.00
    Polar Surface Area: 126 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 56.7±3.0 dyne/cm
    Molar Volume: 318.5±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  658.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-015  (Modified Grain method)
    Subcooled liquid VP: 2.13E-012 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):  0.9928
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69.371 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.08E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.455E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -11.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1557
   Biowin2 (Non-Linear Model)     :   0.9930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1330  (months      )
   Biowin4 (Primary Survey Model) :   3.6041  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0489
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3046
 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):  2.84E-010 Pa (2.13E-012 mm Hg)
  Log Koa (Koawin est  ): 15.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E+004 
       Octanol/air (Koa) model:  692 
   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 = 143.5952 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.894 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   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    :  5.619E+005
      Log Koc:  5.750 

 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 = 2.393 (BCF = 247)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  9.08E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.305E+010  hours   (5.437E+008 days)
    Half-Life from Model Lake : 1.423E+011  hours   (5.931E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       0.0288          1.2          1000       
   Water     12.7            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  3.99            1.3e+004     0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


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