ChemSpider 2D Image | 2-({[2-(4-Chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}sulfanyl)-N-[3-(4-morpholinyl)propyl]acetamide | C20H26ClN3O3S

2-({[2-(4-Chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}sulfanyl)-N-[3-(4-morpholinyl)propyl]acetamide

  • Molecular FormulaC20H26ClN3O3S
  • Average mass423.957 Da
  • Monoisotopic mass423.138336 Da
  • ChemSpider ID2487703

More details:

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

2-({[2-(4-Chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}sulfanyl)-N-[3-(4-morpholinyl)propyl]acetamide [ACD/IUPAC Name]
2-({[2-(4-Chlorophényl)-5-méthyl-1,3-oxazol-4-yl]méthyl}sulfanyl)-N-[3-(4-morpholinyl)propyl]acétamide [French] [ACD/IUPAC Name]
2-({[2-(4-Chlorphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}sulfanyl)-N-[3-(4-morpholinyl)propyl]acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-[[[2-(4-chlorophenyl)-5-methyl-4-oxazolyl]methyl]thio]-N-[3-(4-morpholinyl)propyl]- [ACD/Index Name]
2-({[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}thio)-N-(3-morpholin-4-ylpropyl)acetamide

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

MLS000089361 [DBID]
SMR000027736 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.570
Molar Refractivity: 112.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 3.23
ACD/KOC (pH 5.5): 27.44
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 91.56
ACD/KOC (pH 7.4): 777.26
Polar Surface Area: 93 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 342.3±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.2E-013  (Modified Grain method)
    Subcooled liquid VP: 2.08E-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):  10.18
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  874.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.945E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -18.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0755
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6631  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9099  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2045
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6031
 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):  2.77E-008 Pa (2.08E-010 mm Hg)
  Log Koa (Koawin est  ): 21.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  108 
       Octanol/air (Koa) model:  3.1E+008 
   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 = 187.8004 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.683 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    :  1.95E+005
      Log Koc:  5.290 

 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 = 1.400 (BCF = 25.11)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.159E+017  hours   (4.83E+015 days)
    Half-Life from Model Lake : 1.265E+018  hours   (5.269E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       1.84e-010       1.37         1000       
   Water     9.16            4.32e+003    1000       
   Soil      90.7            8.64e+003    1000       
   Sediment  0.135           3.89e+004    0          
     Persistence Time: 5.58e+003 hr

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