ChemSpider 2D Image | N-[5-(2-Methyl-2-propanyl)-1,3,4-thiadiazol-2-yl]-3,3-diphenylpropanamide | C21H23N3OS

N-[5-(2-Methyl-2-propanyl)-1,3,4-thiadiazol-2-yl]-3,3-diphenylpropanamide

  • Molecular FormulaC21H23N3OS
  • Average mass365.492 Da
  • Monoisotopic mass365.156189 Da
  • ChemSpider ID985528

More details:

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

Benzenepropanamide, N-[5-(1,1-dimethylethyl)-1,3,4-thiadiazol-2-yl]-β-phenyl- [ACD/Index Name]
N-[5-(2-Methyl-2-propanyl)-1,3,4-thiadiazol-2-yl]-3,3-diphenylpropanamid [German] [ACD/IUPAC Name]
N-[5-(2-Methyl-2-propanyl)-1,3,4-thiadiazol-2-yl]-3,3-diphenylpropanamide [ACD/IUPAC Name]
N-[5-(2-Méthyl-2-propanyl)-1,3,4-thiadiazol-2-yl]-3,3-diphénylpropanamide [French] [ACD/IUPAC Name]
448912-66-1 [RN]
N-(5-tert-Butyl-[1,3,4]thiadiazol-2-yl)-3,3-diphenyl-propionamide
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3,3-diphenylpropanamide
N-[5-(tert-butyl)(1,3,4-thiadiazol-2-yl)]-3,3-diphenylpropanamide

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

BAS 03587460 [DBID]
ZINC00917391 [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: 1.616
    Molar Refractivity: 107.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.83
    ACD/LogD (pH 5.5): 4.89
    ACD/BCF (pH 5.5): 3073.45
    ACD/KOC (pH 5.5): 10913.97
    ACD/LogD (pH 7.4): 4.89
    ACD/BCF (pH 7.4): 3070.10
    ACD/KOC (pH 7.4): 10902.09
    Polar Surface Area: 83 Å2
    Polarizability: 42.4±0.5 10-24cm3
    Surface Tension: 50.3±3.0 dyne/cm
    Molar Volume: 306.2±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-012  (Modified Grain method)
    Subcooled liquid VP: 9.84E-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):  0.7503
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31471 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.99E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.070E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -11.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.267
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9106
   Biowin2 (Non-Linear Model)     :   0.9508
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0943  (months      )
   Biowin4 (Primary Survey Model) :   3.3137  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0579
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8781
 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):  1.31E-007 Pa (9.84E-010 mm Hg)
  Log Koa (Koawin est  ): 16.267
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.9 
       Octanol/air (Koa) model:  4.54E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.8813 E-12 cm3/molecule-sec
      Half-Life =     0.566 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.798 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    :  4.79E+004
      Log Koc:  4.680 

 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 = 2.747 (BCF = 558.2)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.805E+010  hours   (1.169E+009 days)
    Half-Life from Model Lake :  3.06E+011  hours   (1.275E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       0.000253        13.6         1000       
   Water     7.72            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  7.28            1.3e+004     0          
     Persistence Time: 3.08e+003 hr

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