ChemSpider 2D Image | (2S)-3-{2-[(5-Methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl}-2-(propylsulfanyl)propanoic acid | C25H25NO4S

(2S)-3-{2-[(5-Methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl}-2-(propylsulfanyl)propanoic acid

  • Molecular FormulaC25H25NO4S
  • Average mass435.535 Da
  • Monoisotopic mass435.150421 Da
  • ChemSpider ID8798127

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-3-{2-[(5-Methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl}-2-(propylsulfanyl)propanoic acid [ACD/IUPAC Name]
(2S)-3-{2-[(5-Methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl}-2-(propylsulfanyl)propansäure [German] [ACD/IUPAC Name]
5-Benzofuranpropanoic acid, 2-[(5-methyl-2-phenyl-4-oxazolyl)methyl]-α-(propylthio)-, (αS)- [ACD/Index Name]
Acide (2S)-3-{2-[(5-méthyl-2-phényl-1,3-oxazol-4-yl)méthyl]-1-benzofuran-5-yl}-2-(propylsulfanyl)propanoïque [French] [ACD/IUPAC Name]
(S)-3-[2-(5-Methyl-2-phenyl-oxazol-4-ylmethyl)-benzofuran-5-yl]-2-propylsulfanyl-propionic acid

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

Density: 1.2±0.1 g/cm3
Boiling Point: 620.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.7±3.0 kJ/mol
Flash Point: 329.0±34.3 °C
Index of Refraction: 1.619
Molar Refractivity: 123.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.45
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 227.43
ACD/KOC (pH 5.5): 498.73
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 5.84
ACD/KOC (pH 7.4): 12.82
Polar Surface Area: 102 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 351.1±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) =  6.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-013  (Modified Grain method)
    Subcooled liquid VP: 1.01E-010 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):  0.01024
       log Kow used: 6.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0037005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.657E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.61  (KowWin est)
  Log Kaw used:  -13.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.973
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9050
   Biowin2 (Non-Linear Model)     :   0.7306
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3987  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4042  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3498
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4266
 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):  1.35E-008 Pa (1.01E-010 mm Hg)
  Log Koa (Koawin est  ): 19.973
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  223 
       Octanol/air (Koa) model:  2.31E+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 = 154.0818 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.833 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  7.302E+006
      Log Koc:  6.863 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.153E+012  hours   (4.803E+010 days)
    Half-Life from Model Lake : 1.258E+013  hours   (5.24E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.57  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.79  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       5.78e-005       1.67         1000       
   Water     2.06            900          1000       
   Soil      42.5            1.8e+003     1000       
   Sediment  55.4            8.1e+003     0          
     Persistence Time: 3.86e+003 hr

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