ChemSpider 2D Image | 2-[[2-(3,4-dimethoxyphenyl)-5-methyl-4-oxazolyl]methylsulfinyl]-N-[3-(1-pyrrolidinyl)propyl]acetamide | C22H31N3O5S

2-[[2-(3,4-dimethoxyphenyl)-5-methyl-4-oxazolyl]methylsulfinyl]-N-[3-(1-pyrrolidinyl)propyl]acetamide

  • Molecular FormulaC22H31N3O5S
  • Average mass449.564 Da
  • Monoisotopic mass449.198456 Da
  • ChemSpider ID2492517

More details:

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

2-({[2-(3,4-Dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}sulfinyl)-N-[3-(1-pyrrolidinyl)propyl]acetamid [German] [ACD/IUPAC Name]
2-({[2-(3,4-Dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}sulfinyl)-N-[3-(1-pyrrolidinyl)propyl]acetamide [ACD/IUPAC Name]
2-({[2-(3,4-Diméthoxyphényl)-5-méthyl-1,3-oxazol-4-yl]méthyl}sulfinyl)-N-[3-(1-pyrrolidinyl)propyl]acétamide [French] [ACD/IUPAC Name]
2-[[2-(3,4-dimethoxyphenyl)-5-methyl-4-oxazolyl]methylsulfinyl]-N-[3-(1-pyrrolidinyl)propyl]acetamide
Acetamide, 2-[[[2-(3,4-dimethoxyphenyl)-5-methyl-4-oxazolyl]methyl]sulfinyl]-N-[3-(1-pyrrolidinyl)propyl]- [ACD/Index Name]
2-({[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}sulfinyl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
2-[[2-(3,4-Dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(3-pyrrolidin-1-ylpropyl)acetamide

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

MLS000089399 [DBID]
SMR000027774 [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: 1.571
Molar Refractivity: 120.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): -1.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 113 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 365.1±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-014  (Modified Grain method)
    Subcooled liquid VP: 8.26E-012 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):  12.77
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7864.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.485E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -22.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8569
   Biowin2 (Non-Linear Model)     :   0.8972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7056  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2023  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0947
   Biowin6 (MITI Non-Linear Model):   0.0108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6513
 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):  1.1E-009 Pa (8.26E-012 mm Hg)
  Log Koa (Koawin est  ): 24.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.72E+003 
       Octanol/air (Koa) model:  2.65E+011 
   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 = 219.7505 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.584 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    :  1.265E+005
      Log Koc:  5.102 

 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 = 0.218 (BCF = 1.654)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  3.51E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.537E+021  hours   (1.474E+020 days)
    Half-Life from Model Lake : 3.858E+022  hours   (1.608E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       5.62e-013       1.17         1000       
   Water     44.1            4.32e+003    1000       
   Soil      55.7            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 1.8e+003 hr

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