ChemSpider 2D Image | N-(3-Carbamoyl-4,5-dihydronaphtho[1,2-b]thiophen-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide | C24H19N3O3S

N-(3-Carbamoyl-4,5-dihydronaphtho[1,2-b]thiophen-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

  • Molecular FormulaC24H19N3O3S
  • Average mass429.491 Da
  • Monoisotopic mass429.114716 Da
  • ChemSpider ID1047338

More details:

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

4-Isoxazolecarboxamide, N-[3-(aminocarbonyl)-4,5-dihydronaphtho[1,2-b]thien-2-yl]-5-methyl-3-phenyl- [ACD/Index Name]
N-(3-Carbamoyl-4,5-dihydronaphtho[1,2-b]thiophen-2-yl)-5-methyl-3-phenyl-1,2-oxazol-4-carboxamid [German] [ACD/IUPAC Name]
N-(3-Carbamoyl-4,5-dihydronaphtho[1,2-b]thiophen-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide [ACD/IUPAC Name]
N-(3-Carbamoyl-4,5-dihydronaphto[1,2-b]thiophén-2-yl)-5-méthyl-3-phényl-1,2-oxazole-4-carboxamide [French] [ACD/IUPAC Name]
717870-92-3 [RN]
MFCD06005079
N-(3-carbamoyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
N-[3-(aminocarbonyl)-4,5-dihydronaphtho[1,2-b]thien-2-yl]-5-methyl-3-phenyl-4-isoxazolecarboxamide

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

ZINC01055874 [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: 610.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.7±3.0 kJ/mol
    Flash Point: 323.1±31.5 °C
    Index of Refraction: 1.700
    Molar Refractivity: 120.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.14
    ACD/LogD (pH 5.5): 4.28
    ACD/BCF (pH 5.5): 1048.80
    ACD/KOC (pH 5.5): 5056.06
    ACD/LogD (pH 7.4): 4.28
    ACD/BCF (pH 7.4): 1048.76
    ACD/KOC (pH 7.4): 5055.85
    Polar Surface Area: 126 Å2
    Polarizability: 47.6±0.5 10-24cm3
    Surface Tension: 65.3±3.0 dyne/cm
    Molar Volume: 310.7±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  716.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-017  (Modified Grain method)
    Subcooled liquid VP: 6.03E-014 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):  0.02048
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.055865 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.492E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -15.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.727
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2555
   Biowin2 (Non-Linear Model)     :   0.9970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9391  (months      )
   Biowin4 (Primary Survey Model) :   3.4382  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3083
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5557
 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):  8.04E-012 Pa (6.03E-014 mm Hg)
  Log Koa (Koawin est  ): 19.727
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.73E+005 
       Octanol/air (Koa) model:  1.31E+007 
   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 = 138.1360 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.929 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    :  2.781E+005
      Log Koc:  5.444 

 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 = 2.799 (BCF = 629.7)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.631E+013  hours   (3.18E+012 days)
    Half-Life from Model Lake : 8.325E+014  hours   (3.469E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       0.0024          1.86         1000       
   Water     7.79            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  8.44            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement