ChemSpider 2D Image | 2-(2,4-Dichlorophenoxy)-N-[2-methyl-5-(3-methyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide | C20H17Cl2N5O2S

2-(2,4-Dichlorophenoxy)-N-[2-methyl-5-(3-methyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide

  • Molecular FormulaC20H17Cl2N5O2S
  • Average mass462.352 Da
  • Monoisotopic mass461.048004 Da
  • ChemSpider ID2226412

More details:

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

2-(2,4-Dichlorophenoxy)-N-[2-methyl-5-(3-methyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide [ACD/IUPAC Name]
2-(2,4-Dichlorophénoxy)-N-[2-méthyl-5-(3-méthyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phényl]propanamide [French] [ACD/IUPAC Name]
2-(2,4-Dichlorphenoxy)-N-[2-methyl-5-(3-methyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamid [German] [ACD/IUPAC Name]
Propanamide, 2-(2,4-dichlorophenoxy)-N-[2-methyl-5-(3-methyl-1,2,4-triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]- [ACD/Index Name]
(2R)-2-(2,4-dichlorophenoxy)-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide
2-(2,4-dichlorophenoxy)-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide
701251-45-8 [RN]
AC1MG0F6
AGN-PC-0K3754
AKOS000460376
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.714
    Molar Refractivity: 119.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.63
    ACD/LogD (pH 5.5): 4.79
    ACD/BCF (pH 5.5): 2576.72
    ACD/KOC (pH 5.5): 9621.36
    ACD/LogD (pH 7.4): 4.79
    ACD/BCF (pH 7.4): 2576.74
    ACD/KOC (pH 7.4): 9621.43
    Polar Surface Area: 110 Å2
    Polarizability: 47.3±0.5 10-24cm3
    Surface Tension: 55.4±7.0 dyne/cm
    Molar Volume: 304.2±7.0 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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  668.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-015  (Modified Grain method)
    Subcooled liquid VP: 1.16E-012 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):  0.1035
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12791 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.86E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.465E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -15.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.482
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6140
   Biowin2 (Non-Linear Model)     :   0.1833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5022  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9955  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2472
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9199
 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):  1.55E-010 Pa (1.16E-012 mm Hg)
  Log Koa (Koawin est  ): 20.482
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E+004 
       Octanol/air (Koa) model:  7.45E+007 
   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 =  51.9039 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.473 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    :  1.09E+005
      Log Koc:  5.037 

 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 = 2.979 (BCF = 952.6)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  4.86E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.59E+014  hours   (1.079E+013 days)
    Half-Life from Model Lake : 2.826E+015  hours   (1.177E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       1.21e-005       4.95         1000       
   Water     3.24            4.32e+003    1000       
   Soil      87.2            8.64e+003    1000       
   Sediment  9.56            3.89e+004    0          
     Persistence Time: 8.99e+003 hr

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