ChemSpider 2D Image | 2-({5-[(1,3-Benzodioxol-5-yloxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)-1-phenylethanone | C20H19N3O4S

2-({5-[(1,3-Benzodioxol-5-yloxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)-1-phenylethanone

  • Molecular FormulaC20H19N3O4S
  • Average mass397.448 Da
  • Monoisotopic mass397.109619 Da
  • ChemSpider ID888537

More details:

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

2-({5-[(1,3-Benzodioxol-5-yloxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)-1-phenylethanon [German] [ACD/IUPAC Name]
2-({5-[(1,3-Benzodioxol-5-yloxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}sulfanyl)-1-phenylethanone [ACD/IUPAC Name]
2-({5-[(1,3-Benzodioxol-5-yloxy)méthyl]-4-éthyl-4H-1,2,4-triazol-3-yl}sulfanyl)-1-phényléthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[[5-[(1,3-benzodioxol-5-yloxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl]thio]-1-phenyl- [ACD/Index Name]
112632-96-9 [RN]
2-({5-[(1,3-benzodioxol-5-yloxy)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}thio)-1-phenylethanone
2-[[5-(1,3-benzodioxol-5-yloxymethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
2-[5-(Benzo[1,3]dioxol-5-yloxymethyl)-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-1-phenyl-ethanone
612526-01-9 [RN]
AC1LJX47
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/41987379 [DBID]
MLS000096770 [DBID]
SMR000074087 [DBID]
ZINC00702911 [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: 613.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.0±3.0 kJ/mol
    Flash Point: 324.7±34.3 °C
    Index of Refraction: 1.659
    Molar Refractivity: 107.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.16
    ACD/LogD (pH 5.5): 3.33
    ACD/BCF (pH 5.5): 198.76
    ACD/KOC (pH 5.5): 1537.27
    ACD/LogD (pH 7.4): 3.33
    ACD/BCF (pH 7.4): 198.77
    ACD/KOC (pH 7.4): 1537.32
    Polar Surface Area: 101 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 53.3±7.0 dyne/cm
    Molar Volume: 291.0±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.89E-011  (Modified Grain method)
    Subcooled liquid VP: 6.61E-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):  70.59
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2151.3 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 :   1.65E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.623E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -11.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3488
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2944  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2278  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2252
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9620
 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):  8.81E-007 Pa (6.61E-009 mm Hg)
  Log Koa (Koawin est  ): 13.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.4 
       Octanol/air (Koa) model:  3.17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 329.0981 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.401 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.425000 E-17 cm3/molecule-sec
      Half-Life =     0.136 Days (at 7E11 mol/cm3)
      Half-Life =      3.265 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  470.2
      Log Koc:  2.672 

 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 = -0.050 (BCF = 0.8923)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.074E+009  hours   (2.948E+008 days)
    Half-Life from Model Lake : 7.717E+010  hours   (3.215E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       0.00032         0.63         1000       
   Water     24.2            900          1000       
   Soil      75.7            1.8e+003     1000       
   Sediment  0.0873          8.1e+003     0          
     Persistence Time: 1.38e+003 hr

    Click to predict properties on the Chemicalize site


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