ChemSpider 2D Image | 5-(3-Fluoro-4-methylphenyl)-N-{3-[(3-methoxypropyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}-1,2-oxazole-3-carboxamide | C24H26FN3O4S

5-(3-Fluoro-4-methylphenyl)-N-{3-[(3-methoxypropyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}-1,2-oxazole-3-carboxamide

  • Molecular FormulaC24H26FN3O4S
  • Average mass471.544 Da
  • Monoisotopic mass471.162811 Da
  • ChemSpider ID12262581

More details:

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

3-Isoxazolecarboxamide, 5-(3-fluoro-4-methylphenyl)-N-[4,5,6,7-tetrahydro-3-[[(3-methoxypropyl)amino]carbonyl]benzo[b]thien-2-yl]- [ACD/Index Name]
5-(3-Fluor-4-methylphenyl)-N-{3-[(3-methoxypropyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}-1,2-oxazol-3-carboxamid [German] [ACD/IUPAC Name]
5-(3-Fluoro-4-methylphenyl)-N-{3-[(3-methoxypropyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl}-1,2-oxazole-3-carboxamide [ACD/IUPAC Name]
5-(3-Fluoro-4-méthylphényl)-N-{3-[(3-méthoxypropyl)carbamoyl]-4,5,6,7-tétrahydro-1-benzothiophén-2-yl}-1,2-oxazole-3-carboxamide [French] [ACD/IUPAC Name]
[5-(3-fluoro-4-methylphenyl)isoxazol-3-yl]-N-{3-[N-(3-methoxypropyl)carbamoyl](4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)}carboxamide
5-(3-fluoro-4-methylphenyl)-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,2-oxazole-3-carboxamide
898469-67-5 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 583.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.2±3.0 kJ/mol
Flash Point: 306.5±30.1 °C
Index of Refraction: 1.606
Molar Refractivity: 125.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.43
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 1012.26
ACD/KOC (pH 5.5): 4928.25
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 953.94
ACD/KOC (pH 7.4): 4644.30
Polar Surface Area: 122 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 362.6±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) =  5.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  695.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  304.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-016  (Modified Grain method)
    Subcooled liquid VP: 2.17E-013 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):  0.03315
       log Kow used: 5.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0012 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.070E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.29  (KowWin est)
  Log Kaw used:  -15.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0500
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4085  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3764  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2676
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7956
 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):  2.89E-011 Pa (2.17E-013 mm Hg)
  Log Koa (Koawin est  ): 20.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E+005 
       Octanol/air (Koa) model:  6.07E+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 = 204.9153 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 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    :  3.558E+004
      Log Koc:  4.551 

 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 = 3.372 (BCF = 2355)
       log Kow used: 5.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.587E+013  hours   (2.745E+012 days)
    Half-Life from Model Lake : 7.186E+014  hours   (2.994E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              84.99  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.26  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       0.000236        1.25         1000       
   Water     2.4             4.32e+003    1000       
   Soil      75.9            8.64e+003    1000       
   Sediment  21.7            3.89e+004    0          
     Persistence Time: 1.02e+004 hr

Click to predict properties on the Chemicalize site


Advertisement