ChemSpider 2D Image | 2-((5-Benzyl-1,3,4-oxadiazol-2-yl)thio)-N-(2,4-dimethylphenyl)acetamide | C19H19N3O2S

2-((5-Benzyl-1,3,4-oxadiazol-2-yl)thio)-N-(2,4-dimethylphenyl)acetamide

  • Molecular FormulaC19H19N3O2S
  • Average mass353.438 Da
  • Monoisotopic mass353.119812 Da
  • ChemSpider ID332914

More details:

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

2-((5-Benzyl-1,3,4-oxadiazol-2-yl)thio)-N-(2,4-dimethylphenyl)acetamide
2-(5-Benzyl-[1,3,4]oxadiazol-2-ylsulfanyl)-N-(2,4-dimethyl-phenyl)-acetamide
2-[(5-Benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamid [German] [ACD/IUPAC Name]
2-[(5-Benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide [ACD/IUPAC Name]
2-[(5-Benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2,4-diméthylphényl)acétamide [French] [ACD/IUPAC Name]
220598-05-0 [RN]
Acetamide, N-(2,4-dimethylphenyl)-2-[[5-(phenylmethyl)-1,3,4-oxadiazol-2-yl]thio]- [ACD/Index Name]
MFCD01542239

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

AG-690/13416417 [DBID]
AIDS140880 [DBID]
AIDS-140880 [DBID]
BAS 01094845 [DBID]
NCI60_018956 [DBID]
NSC654810 [DBID]
ZINC00849784 [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: 1.635
Molar Refractivity: 99.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 177.79
ACD/KOC (pH 5.5): 1419.31
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 177.81
ACD/KOC (pH 7.4): 1419.46
Polar Surface Area: 93 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 62.5±5.0 dyne/cm
Molar Volume: 276.9±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.92E-012  (Modified Grain method)
    Subcooled liquid VP: 8.35E-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):  14.9
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.522 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.59E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.223E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -13.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.548
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0815
   Biowin2 (Non-Linear Model)     :   0.9854
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1614  (months      )
   Biowin4 (Primary Survey Model) :   3.3425  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0703
   Biowin6 (MITI Non-Linear Model):   0.0073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1164
 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):  1.11E-007 Pa (8.35E-010 mm Hg)
  Log Koa (Koawin est  ): 16.548
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.9 
       Octanol/air (Koa) model:  8.67E+003 
   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 =  34.1736 E-12 cm3/molecule-sec
      Half-Life =     0.313 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.756 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.181E+004
      Log Koc:  4.503 

 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 = 1.643 (BCF = 43.91)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  7.59E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.45E+012  hours   (6.043E+010 days)
    Half-Life from Model Lake : 1.582E+013  hours   (6.592E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       6.54e-006       7.51         1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.29            1.3e+004     0          
     Persistence Time: 2.7e+003 hr

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