ChemSpider 2D Image | 3-[(Diphenylamino)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole-2(3H)-thione | C22H19N3OS

3-[(Diphenylamino)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole-2(3H)-thione

  • Molecular FormulaC22H19N3OS
  • Average mass373.471 Da
  • Monoisotopic mass373.124878 Da
  • ChemSpider ID1422211

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

1,3,4-Oxadiazole-2(3H)-thione, 3-[(diphenylamino)methyl]-5-(4-methylphenyl)- [ACD/Index Name]
3-[(Diphenylamino)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazol-2(3H)-thion [German] [ACD/IUPAC Name]
3-[(Diphenylamino)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole-2(3H)-thione [ACD/IUPAC Name]
3-[(Diphénylamino)méthyl]-5-(4-méthylphényl)-1,3,4-oxadiazole-2(3H)-thione [French] [ACD/IUPAC Name]
3-[(diphenylamino)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione
3-[(diphenylamino)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazoline-2-thione
3-[(diphenylamino)methyl]-5-(4-methylphenyl)-2,3-dihydro-1,3,4-oxadiazole-2-thione
3-[(Diphenylamino)-methyl]-5-p-tolyl-3H-[1,3,4]oxadiazole-2-thione
5-(4-methylphenyl)-3-[(N-phenylanilino)methyl]-1,3,4-oxadiazole-2-thione
72385-11-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1711/0072953 [DBID]
AG-205/37007398 [DBID]
ZINC02188565 [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: 498.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.7±3.0 kJ/mol
    Flash Point: 255.4±31.5 °C
    Index of Refraction: 1.643
    Molar Refractivity: 113.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.75
    ACD/LogD (pH 5.5): 4.54
    ACD/BCF (pH 5.5): 1663.63
    ACD/KOC (pH 5.5): 7034.43
    ACD/LogD (pH 7.4): 4.54
    ACD/BCF (pH 7.4): 1663.63
    ACD/KOC (pH 7.4): 7034.44
    Polar Surface Area: 60 Å2
    Polarizability: 44.9±0.5 10-24cm3
    Surface Tension: 45.4±7.0 dyne/cm
    Molar Volume: 313.2±7.0 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) =  6.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-011  (Modified Grain method)
    Subcooled liquid VP: 2.47E-009 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):  0.005356
       log Kow used: 6.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0006675 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.349E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.93  (KowWin est)
  Log Kaw used:  -6.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.058
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6753
   Biowin2 (Non-Linear Model)     :   0.4153
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0882  (months      )
   Biowin4 (Primary Survey Model) :   2.9622  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2779
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4842
 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):  3.29E-007 Pa (2.47E-009 mm Hg)
  Log Koa (Koawin est  ): 13.058
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.11 
       Octanol/air (Koa) model:  2.81 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 280.9177 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.414 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.795E+004
      Log Koc:  4.254 

 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 = 4.638 (BCF = 4.347e+004)
       log Kow used: 6.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.217E+004  hours   (2590 days)
    Half-Life from Model Lake : 6.784E+005  hours   (2.827E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.81  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.03  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       0.00911         0.914        1000       
   Water     1.6             1.44e+003    1000       
   Soil      31.2            2.88e+003    1000       
   Sediment  67.2            1.3e+004     0          
     Persistence Time: 4.58e+003 hr

    Click to predict properties on the Chemicalize site


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