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ChemSpider 2D Image | [3-(2-{4,5-Bis[4-(methylsulfanyl)phenyl]-1,3-oxazol-2-yl}ethyl)phenoxy]acetic acid | C27H25NO4S2

[3-(2-{4,5-Bis[4-(methylsulfanyl)phenyl]-1,3-oxazol-2-yl}ethyl)phenoxy]acetic acid

  • Molecular FormulaC27H25NO4S2
  • Average mass491.622 Da
  • Monoisotopic mass491.122498 Da
  • ChemSpider ID9930078

More details:

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

[3-(2-{4,5-Bis[4-(methylsulfanyl)phenyl]-1,3-oxazol-2-yl}ethyl)phenoxy]acetic acid [ACD/IUPAC Name]
[3-(2-{4,5-Bis[4-(methylsulfanyl)phenyl]-1,3-oxazol-2-yl}ethyl)phenoxy]essigsäure [German] [ACD/IUPAC Name]
Acetic acid, 2-[3-[2-[4,5-bis[4-(methylthio)phenyl]-2-oxazolyl]ethyl]phenoxy]- [ACD/Index Name]
Acide [3-(2-{4,5-bis[4-(méthylsulfanyl)phényl]-1,3-oxazol-2-yl}éthyl)phénoxy]acétique [French] [ACD/IUPAC Name]
(3-{2-[4,5-Bis-(4-methylsulfanyl-phenyl)-oxazol-2-yl]-ethyl}-phenoxy)-acetic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL333550/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 662.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.4±3.0 kJ/mol
Flash Point: 354.6±31.5 °C
Index of Refraction: 1.677
Molar Refractivity: 138.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.81
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 39.71
ACD/KOC (pH 5.5): 107.11
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 1.92
ACD/KOC (pH 7.4): 5.19
Polar Surface Area: 123 Å2
Polarizability: 54.8±0.5 10-24cm3
Surface Tension: 67.9±5.0 dyne/cm
Molar Volume: 367.4±5.0 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) =  7.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  671.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-015  (Modified Grain method)
    Subcooled liquid VP: 9.67E-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):  0.002013
       log Kow used: 7.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00016652 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 :   1.30E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.278E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.03  (KowWin est)
  Log Kaw used:  -15.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.305
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8274
   Biowin2 (Non-Linear Model)     :   0.5183
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2695  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4641  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3366
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3210
 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):  1.29E-010 Pa (9.67E-013 mm Hg)
  Log Koa (Koawin est  ): 22.305
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.33E+004 
       Octanol/air (Koa) model:  4.95E+009 
   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 =  89.7075 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.431 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    :  1.069E+007
      Log Koc:  7.029 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.986E+013  hours   (4.161E+012 days)
    Half-Life from Model Lake : 1.089E+015  hours   (4.539E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.86  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.08  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       8.79e-005       2.86         1000       
   Water     1.77            900          1000       
   Soil      41.1            1.8e+003     1000       
   Sediment  57.2            8.1e+003     0          
     Persistence Time: 4e+003 hr

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