ChemSpider 2D Image | N-(5-Isopropyl-1,3,4-thiadiazol-2-yl)-3,3-diphenylpropanamide | C20H21N3OS

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

  • Molecular FormulaC20H21N3OS
  • Average mass351.465 Da
  • Monoisotopic mass351.140533 Da
  • ChemSpider ID2207276

More details:

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

3,3-diphenyl-N-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]propanamide
Benzenepropanamide, N-[5-(1-methylethyl)-1,3,4-thiadiazol-2-yl]-β-phenyl- [ACD/Index Name]
N-(5-Isopropyl-1,3,4-thiadiazol-2-yl)-3,3-diphenylpropanamid [German] [ACD/IUPAC Name]
N-(5-Isopropyl-1,3,4-thiadiazol-2-yl)-3,3-diphenylpropanamide [ACD/IUPAC Name]
N-(5-Isopropyl-1,3,4-thiadiazol-2-yl)-3,3-diphénylpropanamide [French] [ACD/IUPAC Name]
3,3-diphenyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide
690969-87-0 [RN]
MFCD03716912
N-(5-Isopropyl-[1,3,4]thiadiazol-2-yl)-3,3-diphenyl-propionamide
N-[5-(methylethyl)(1,3,4-thiadiazol-2-yl)]-3,3-diphenylpropanamide

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

BAS 05277262 [DBID]
ZINC04558831 [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: 1.628
    Molar Refractivity: 102.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.48
    ACD/LogD (pH 5.5): 4.56
    ACD/BCF (pH 5.5): 1724.74
    ACD/KOC (pH 5.5): 7217.96
    ACD/LogD (pH 7.4): 4.56
    ACD/BCF (pH 7.4): 1722.36
    ACD/KOC (pH 7.4): 7207.97
    Polar Surface Area: 83 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 53.3±3.0 dyne/cm
    Molar Volume: 289.6±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.94E-012  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  2.227
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.70961 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.649E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -11.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.931
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1559
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2626  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4188  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0939
   Biowin6 (MITI Non-Linear Model):   0.0106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5456
 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):  1.99E-007 Pa (1.49E-009 mm Hg)
  Log Koa (Koawin est  ): 15.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.1 
       Octanol/air (Koa) model:  2.09E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.6541 E-12 cm3/molecule-sec
      Half-Life =     0.518 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.214 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    :  3.315E+004
      Log Koc:  4.520 

 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 = 2.398 (BCF = 249.8)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  3E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.659E+010  hours   (1.524E+009 days)
    Half-Life from Model Lake : 3.991E+011  hours   (1.663E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       0.000202        12.4         1000       
   Water     10.9            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  2.7             8.1e+003     0          
     Persistence Time: 1.89e+003 hr

    Click to predict properties on the Chemicalize site


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