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ChemSpider 2D Image | 2-[(5-Benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-cyanophenyl)acetamide | C18H14N4O2S

2-[(5-Benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-cyanophenyl)acetamide

  • Molecular FormulaC18H14N4O2S
  • Average mass350.394 Da
  • Monoisotopic mass350.083740 Da
  • ChemSpider ID3974317

More details:

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

2-[(5-Benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-cyanophenyl)acetamide [ACD/IUPAC Name]
2-[(5-Benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-cyanophényl)acétamide [French] [ACD/IUPAC Name]
2-[(5-Benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-cyanphenyl)acetamid [German] [ACD/IUPAC Name]
Acetamide, N-(3-cyanophenyl)-2-[[5-(phenylmethyl)-1,3,4-oxadiazol-2-yl]thio]- [ACD/Index Name]

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

ZINC06544148 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.664
Molar Refractivity: 94.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 69.04
ACD/KOC (pH 5.5): 721.18
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 69.04
ACD/KOC (pH 7.4): 721.16
Polar Surface Area: 117 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 75.0±5.0 dyne/cm
Molar Volume: 254.7±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.05E-013  (Modified Grain method)
    Subcooled liquid VP: 2.05E-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):  19.82
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.02E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.640E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -15.609  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.219
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2806
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2354  (months      )
   Biowin4 (Primary Survey Model) :   3.4188  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0643
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4683
 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):  2.73E-008 Pa (2.05E-010 mm Hg)
  Log Koa (Koawin est  ): 18.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  110 
       Octanol/air (Koa) model:  4.06E+005 
   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 =  16.8683 E-12 cm3/molecule-sec
      Half-Life =     0.634 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.609 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    :  7046
      Log Koc:  3.848 

 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 = 1.309 (BCF = 20.35)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  6.02E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.821E+014  hours   (7.586E+012 days)
    Half-Life from Model Lake : 1.986E+015  hours   (8.275E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       2.47e-007       15.2         1000       
   Water     13.5            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  0.143           1.3e+004     0          
     Persistence Time: 2.45e+003 hr

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