ChemSpider 2D Image | 3,4-Dimethoxy-N-[(5-{[2-(4-methyl-1-piperidinyl)-2-oxoethyl]sulfanyl}-1,3,4-oxadiazol-2-yl)methyl]benzamide | C20H26N4O5S

3,4-Dimethoxy-N-[(5-{[2-(4-methyl-1-piperidinyl)-2-oxoethyl]sulfanyl}-1,3,4-oxadiazol-2-yl)methyl]benzamide

  • Molecular FormulaC20H26N4O5S
  • Average mass434.509 Da
  • Monoisotopic mass434.162384 Da
  • ChemSpider ID2495335

More details:

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

3,4-Dimethoxy-N-[(5-{[2-(4-methyl-1-piperidinyl)-2-oxoethyl]sulfanyl}-1,3,4-oxadiazol-2-yl)methyl]benzamid [German] [ACD/IUPAC Name]
3,4-Dimethoxy-N-[(5-{[2-(4-methyl-1-piperidinyl)-2-oxoethyl]sulfanyl}-1,3,4-oxadiazol-2-yl)methyl]benzamide [ACD/IUPAC Name]
3,4-Diméthoxy-N-[(5-{[2-(4-méthyl-1-pipéridinyl)-2-oxoéthyl]sulfanyl}-1,3,4-oxadiazol-2-yl)méthyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 3,4-dimethoxy-N-[[5-[[2-(4-methyl-1-piperidinyl)-2-oxoethyl]thio]-1,3,4-oxadiazol-2-yl]methyl]- [ACD/Index Name]
3,4-dimethoxy-N-[(5-{[2-(4-methylpiperidin-1-yl)-2-oxoethyl]thio}-1,3,4-oxadiazol-2-yl)methyl]benzamide
N-[[5-[[2-keto-2-(4-methylpiperidino)ethyl]thio]-1,3,4-oxadiazol-2-yl]methyl]-3,4-dimethoxy-benzamide

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

MLS000091646 [DBID]
SMR000026196 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.600
Molar Refractivity: 112.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 8.37
ACD/KOC (pH 5.5): 159.27
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 8.37
ACD/KOC (pH 7.4): 159.26
Polar Surface Area: 132 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 63.3±5.0 dyne/cm
Molar Volume: 328.2±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) =  1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-014  (Modified Grain method)
    Subcooled liquid VP: 6.42E-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):  254.2
       log Kow used: 1.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  555.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.317E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.01  (KowWin est)
  Log Kaw used:  -17.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.870
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2248
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0143  (months      )
   Biowin4 (Primary Survey Model) :   3.7859  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1741
   Biowin6 (MITI Non-Linear Model):   0.0169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8906
 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):  8.56E-010 Pa (6.42E-012 mm Hg)
  Log Koa (Koawin est  ): 18.870
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.5E+003 
       Octanol/air (Koa) model:  1.82E+006 
   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 =  67.7579 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.894 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    :  4960
      Log Koc:  3.695 

 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 = 0.080 (BCF = 1.204)
       log Kow used: 1.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.611E+016  hours   (1.504E+015 days)
    Half-Life from Model Lake : 3.939E+017  hours   (1.641E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       9.79e-008       3.79         1000       
   Water     43.1            1.44e+003    1000       
   Soil      56.8            2.88e+003    1000       
   Sediment  0.0924          1.3e+004     0          
     Persistence Time: 1.29e+003 hr

Click to predict properties on the Chemicalize site


Advertisement