ChemSpider 2D Image | 2-[(4-Methyl-8,9-dihydro[1,4]dioxino[2,3-g][1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide | C22H17F3N4O3S

2-[(4-Methyl-8,9-dihydro[1,4]dioxino[2,3-g][1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

  • Molecular FormulaC22H17F3N4O3S
  • Average mass474.456 Da
  • Monoisotopic mass474.097351 Da
  • ChemSpider ID965532

More details:

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

2-[(4-Methyl-8,9-dihydro[1,4]dioxino[2,3-g][1,2,4]triazolo[4,3-a]chinolin-1-yl)sulfanyl]-N-[3-(trifluormethyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-[(4-Méthyl-8,9-dihydro[1,4]dioxino[2,3-g][1,2,4]triazolo[4,3-a]quinoléin-1-yl)sulfanyl]-N-[3-(trifluorométhyl)phényl]acétamide [French] [ACD/IUPAC Name]
2-[(4-Methyl-8,9-dihydro[1,4]dioxino[2,3-g][1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide [ACD/IUPAC Name]
Acetamide, 2-[(8,9-dihydro-4-methyl[1,4]dioxino[2,3-g][1,2,4]triazolo[4,3-a]quinolin-1-yl)thio]-N-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]

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

ASN 04482476 [DBID]

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: 1.679
Molar Refractivity: 115.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.66
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1479.23
ACD/KOC (pH 5.5): 6466.63
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1479.58
ACD/KOC (pH 7.4): 6468.16
Polar Surface Area: 103 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 52.2±7.0 dyne/cm
Molar Volume: 306.7±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5E-014  (Modified Grain method)
    Subcooled liquid VP: 2.34E-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):  0.05978
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22078 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.233E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -17.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.526
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0501
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4396  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0916  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1391
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0648
 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):  3.12E-009 Pa (2.34E-011 mm Hg)
  Log Koa (Koawin est  ): 21.526
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  962 
       Octanol/air (Koa) model:  8.24E+008 
   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 =  25.9123 E-12 cm3/molecule-sec
      Half-Life =     0.413 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.953 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    :  2.771E+005
      Log Koc:  5.443 

 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 = 2.118 (BCF = 131.1)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.834E+016  hours   (1.597E+015 days)
    Half-Life from Model Lake : 4.182E+017  hours   (1.743E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       4.13e-009       9.91         1000       
   Water     4.49            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.763           3.89e+004    0          
     Persistence Time: 7.79e+003 hr

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