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ChemSpider 2D Image | 2-(4-Chlorophenoxy)-2-methyl-N-[5-(2-methyl-2-propanyl)-1,3,4-thiadiazol-2-yl]propanamide | C16H20ClN3O2S

2-(4-Chlorophenoxy)-2-methyl-N-[5-(2-methyl-2-propanyl)-1,3,4-thiadiazol-2-yl]propanamide

  • Molecular FormulaC16H20ClN3O2S
  • Average mass353.867 Da
  • Monoisotopic mass353.096466 Da
  • ChemSpider ID921569

More details:

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

2-(4-Chlorophenoxy)-2-methyl-N-[5-(2-methyl-2-propanyl)-1,3,4-thiadiazol-2-yl]propanamide [ACD/IUPAC Name]
2-(4-Chlorophénoxy)-2-méthyl-N-[5-(2-méthyl-2-propanyl)-1,3,4-thiadiazol-2-yl]propanamide [French] [ACD/IUPAC Name]
2-(4-Chlorphenoxy)-2-methyl-N-[5-(2-methyl-2-propanyl)-1,3,4-thiadiazol-2-yl]propanamid [German] [ACD/IUPAC Name]
Propanamide, 2-(4-chlorophenoxy)-N-[5-(1,1-dimethylethyl)-1,3,4-thiadiazol-2-yl]-2-methyl- [ACD/Index Name]
599153-27-2 [RN]
MFCD03637372
N-(5-tert-Butyl-[1,3,4]thiadiazol-2-yl)-2-(4-chloro-phenoxy)-2-methyl-propionamide
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenoxy)-2-methylpropanamide
N-[5-(tert-butyl)(1,3,4-thiadiazol-2-yl)]-2-(4-chlorophenoxy)-2-methylpropanamide

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

BAS 05599427 [DBID]
ZINC00795305 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.589
    Molar Refractivity: 93.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.02
    ACD/LogD (pH 5.5): 3.96
    ACD/BCF (pH 5.5): 603.74
    ACD/KOC (pH 5.5): 3404.76
    ACD/LogD (pH 7.4): 3.96
    ACD/BCF (pH 7.4): 602.64
    ACD/KOC (pH 7.4): 3398.55
    Polar Surface Area: 92 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 48.0±3.0 dyne/cm
    Molar Volume: 278.5±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-010  (Modified Grain method)
    Subcooled liquid VP: 1.51E-008 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):  1.019
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.347 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.123E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -11.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.524
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3709
   Biowin2 (Non-Linear Model)     :   0.0732
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6740  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1475  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1576
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4041
 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):  2.01E-006 Pa (1.51E-008 mm Hg)
  Log Koa (Koawin est  ): 15.524
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49 
       Octanol/air (Koa) model:  820 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.5412 E-12 cm3/molecule-sec
      Half-Life =     1.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.027 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1124
      Log Koc:  3.051 

 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 = 2.691 (BCF = 490.5)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.986E+009  hours   (2.494E+008 days)
    Half-Life from Model Lake :  6.53E+010  hours   (2.721E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       2.52e-005       30           1000       
   Water     3.68            4.32e+003    1000       
   Soil      91.9            8.64e+003    1000       
   Sediment  4.38            3.89e+004    0          
     Persistence Time: 8.47e+003 hr

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