ChemSpider 2D Image | N-(5-Butyl-1,3,4-thiadiazol-2-yl)-3,3-diphenylpropanamide | C21H23N3OS

N-(5-Butyl-1,3,4-thiadiazol-2-yl)-3,3-diphenylpropanamide

  • Molecular FormulaC21H23N3OS
  • Average mass365.492 Da
  • Monoisotopic mass365.156189 Da
  • ChemSpider ID1666285

More details:

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

Benzenepropanamide, N-(5-butyl-1,3,4-thiadiazol-2-yl)-β-phenyl- [ACD/Index Name]
N-(5-Butyl-1,3,4-thiadiazol-2-yl)-3,3-diphenylpropanamid [German] [ACD/IUPAC Name]
N-(5-Butyl-1,3,4-thiadiazol-2-yl)-3,3-diphenylpropanamide [ACD/IUPAC Name]
N-(5-Butyl-1,3,4-thiadiazol-2-yl)-3,3-diphénylpropanamide [French] [ACD/IUPAC Name]
768292-72-4 [RN]
MFCD06005890
N-(5-butyl(1,3,4-thiadiazol-2-yl))-3,3-diphenylpropanamide
N-(5-Butyl-[1,3,4]thiadiazol-2-yl)-3,3-diphenyl-propionamide

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

ZINC02875906 [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: 1.621
    Molar Refractivity: 107.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.19
    ACD/LogD (pH 5.5): 5.00
    ACD/BCF (pH 5.5): 3736.14
    ACD/KOC (pH 5.5): 12551.63
    ACD/LogD (pH 7.4): 5.00
    ACD/BCF (pH 7.4): 3731.48
    ACD/KOC (pH 7.4): 12536.00
    Polar Surface Area: 83 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 52.9±3.0 dyne/cm
    Molar Volume: 305.3±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-012  (Modified Grain method)
    Subcooled liquid VP: 4.94E-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):  0.603
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12786 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]:  1.643E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -11.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2576
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5299  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6676  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0832
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7722
 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):  6.59E-008 Pa (4.94E-010 mm Hg)
  Log Koa (Koawin est  ): 16.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  45.5 
       Octanol/air (Koa) model:  5.85E+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 =  22.2575 E-12 cm3/molecule-sec
      Half-Life =     0.481 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.767 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    :  7.145E+004
      Log Koc:  4.854 

 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 = 2.832 (BCF = 679.8)
       log Kow used: 4.59 (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:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       0.000793        11.5         1000       
   Water     9.76            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  8.99            8.1e+003     0          
     Persistence Time: 2.02e+003 hr

    Click to predict properties on the Chemicalize site


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