ChemSpider 2D Image | N-[5-(2,4-Dichlorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide | C17H13Cl2N3OS

N-[5-(2,4-Dichlorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide

  • Molecular FormulaC17H13Cl2N3OS
  • Average mass378.276 Da
  • Monoisotopic mass377.015625 Da
  • ChemSpider ID944352

More details:

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

Benzenepropanamide, N-[5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl]- [ACD/Index Name]
N-[5-(2,4-Dichlorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide [ACD/IUPAC Name]
N-[5-(2,4-Dichlorophényl)-1,3,4-thiadiazol-2-yl]-3-phénylpropanamide [French] [ACD/IUPAC Name]
N-[5-(2,4-Dichlorphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamid [German] [ACD/IUPAC Name]
313964-89-5 [RN]
N-(5-(2,4-dichlorophenyl)-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide
N-[5-(2,4-Dichloro-phenyl)-[1,3,4]thiadiazol-2-yl]-3-phenyl-propionamide

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

AG-690/11315288 [DBID]
BAS 00850934 [DBID]
ZINC00840981 [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: 1.667
    Molar Refractivity: 98.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.12
    ACD/LogD (pH 5.5): 4.88
    ACD/BCF (pH 5.5): 3015.43
    ACD/KOC (pH 5.5): 10767.37
    ACD/LogD (pH 7.4): 4.88
    ACD/BCF (pH 7.4): 3008.49
    ACD/KOC (pH 7.4): 10742.57
    Polar Surface Area: 83 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 60.8±3.0 dyne/cm
    Molar Volume: 264.8±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.58E-013  (Modified Grain method)
    Subcooled liquid VP: 2.41E-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):  0.5967
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.4589 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.07E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.157E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -12.482  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.982
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5955
   Biowin2 (Non-Linear Model)     :   0.2098
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8430  (months      )
   Biowin4 (Primary Survey Model) :   3.1131  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2148
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1774
 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):  3.21E-008 Pa (2.41E-010 mm Hg)
  Log Koa (Koawin est  ): 16.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  93.4 
       Octanol/air (Koa) model:  2.36E+004 
   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 =  10.7386 E-12 cm3/molecule-sec
      Half-Life =     0.996 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.952 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    :  1.761E+004
      Log Koc:  4.246 

 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 = 2.766 (BCF = 583.5)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  8.07E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.411E+011  hours   (5.879E+009 days)
    Half-Life from Model Lake : 1.539E+012  hours   (6.414E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              56.03  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    55.51  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       0.000222        23.9         1000       
   Water     7.68            1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  7.58            1.3e+004     0          
     Persistence Time: 3.09e+003 hr

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