ChemSpider 2D Image | Methyl 3-({4-[4-({[1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]benzyl}sulfanyl)propanoate | C24H25ClN2O5S

Methyl 3-({4-[4-({[1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]benzyl}sulfanyl)propanoate

  • Molecular FormulaC24H25ClN2O5S
  • Average mass488.984 Da
  • Monoisotopic mass488.117279 Da
  • ChemSpider ID8089055

More details:






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

3-({4-[4-({[1-(2-Chlorophényl)éthoxy]carbonyl}amino)-3-méthyl-1,2-oxazol-5-yl]benzyl}sulfanyl)propanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-({4-[4-({[1-(2-chlorophenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]benzyl}sulfanyl)propanoate [ACD/IUPAC Name]
Methyl-3-({4-[4-({[1-(2-chlorphenyl)ethoxy]carbonyl}amino)-3-methyl-1,2-oxazol-5-yl]benzyl}sulfanyl)propanoat [German] [ACD/IUPAC Name]
Propanoic acid, 3-[[[4-[4-[[[1-(2-chlorophenyl)ethoxy]carbonyl]amino]-3-methyl-5-isoxazolyl]phenyl]methyl]thio]-, methyl ester [ACD/Index Name]
[355025-13-7]
355025-13-7 [RN]
http:////www.amadischem.com/proen/562916/
Ki16198
Methyl 3-((4-(4-(((1-(2-chlorophenyl)ethoxy)carbonyl)amino)-3-methylisoxazol-5-yl)benzyl)thio)propanoate
methyl 3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]propanoate
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 594.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.6±3.0 kJ/mol
Flash Point: 313.2±30.1 °C
Index of Refraction: 1.604
Molar Refractivity: 129.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.19
ACD/LogD (pH 5.5): 5.07
ACD/BCF (pH 5.5): 4196.08
ACD/KOC (pH 5.5): 13640.33
ACD/LogD (pH 7.4): 5.07
ACD/BCF (pH 7.4): 4195.92
ACD/KOC (pH 7.4): 13639.83
Polar Surface Area: 116 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 376.2±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) =  5.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.53E-012  (Modified Grain method)
    Subcooled liquid VP: 7.66E-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):  0.01098
       log Kow used: 5.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0027829 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.76E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.069E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.72  (KowWin est)
  Log Kaw used:  -14.628  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6407
   Biowin2 (Non-Linear Model)     :   0.4294
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9306  (months      )
   Biowin4 (Primary Survey Model) :   3.3310  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2948
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6110
 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):  1.02E-007 Pa (7.66E-010 mm Hg)
  Log Koa (Koawin est  ): 20.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.4 
       Octanol/air (Koa) model:  5.47E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.0125 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.984 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.088E+005
      Log Koc:  5.958 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.100E-001  L/mol-sec
  Kb Half-Life at pH 8:      72.951  days   
  Kb Half-Life at pH 7:       1.997  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.704 (BCF = 5063)
       log Kow used: 5.72 (estimated)

 Volatilization from Water:
    Henry LC:  5.76E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.248E+013  hours   (9.365E+011 days)
    Half-Life from Model Lake : 2.452E+014  hours   (1.022E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              90.50  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.74  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       3.1e-007        5.97         1000       
   Water     3.21            1.44e+003    1000       
   Soil      55.7            2.88e+003    1000       
   Sediment  41.1            1.3e+004     0          
     Persistence Time: 4.72e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement