ChemSpider 2D Image | N-(2-Chloro-6-fluorobenzyl)-2-{[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide | C20H18ClFN4O3S

N-(2-Chloro-6-fluorobenzyl)-2-{[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

  • Molecular FormulaC20H18ClFN4O3S
  • Average mass448.898 Da
  • Monoisotopic mass448.077209 Da
  • ChemSpider ID17533238

More details:

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

Acetamide, N-[(2-chloro-6-fluorophenyl)methyl]-2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
N-(2-Chlor-6-fluorbenzyl)-2-{[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamid [German] [ACD/IUPAC Name]
N-(2-Chloro-6-fluorobenzyl)-2-{[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide [ACD/IUPAC Name]
N-(2-Chloro-6-fluorobenzyl)-2-{[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-méthyl-4H-1,2,4-triazol-3-yl]sulfanyl}acétamide [French] [ACD/IUPAC Name]
N-(2-Chloro-6-fluoro-benzyl)-2-[5-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide

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: 1.676
Molar Refractivity: 113.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 194.78
ACD/KOC (pH 5.5): 1515.14
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 194.79
ACD/KOC (pH 7.4): 1515.21
Polar Surface Area: 104 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 53.7±7.0 dyne/cm
Molar Volume: 301.3±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-013  (Modified Grain method)
    Subcooled liquid VP: 6.17E-011 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):  14.03
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1593.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.862E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -14.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.232
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9431
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5221  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2342  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3934
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4564
 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):  8.23E-009 Pa (6.17E-011 mm Hg)
  Log Koa (Koawin est  ): 17.232
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  365 
       Octanol/air (Koa) model:  4.19E+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 = 302.7259 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.439 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.095000 E-17 cm3/molecule-sec
      Half-Life =     0.081 Days (at 7E11 mol/cm3)
      Half-Life =      1.951 Hrs
   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    :  4.628E+004
      Log Koc:  4.665 

 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 = 1.133 (BCF = 13.58)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.606E+013  hours   (1.503E+012 days)
    Half-Life from Model Lake : 3.934E+014  hours   (1.639E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       2.85e-006       0.591        1000       
   Water     14.4            4.32e+003    1000       
   Soil      85.5            8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 4.25e+003 hr

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