ChemSpider 2D Image | N-(2,6-Dimethylphenyl)-2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide | C19H16FN5OS

N-(2,6-Dimethylphenyl)-2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide

  • Molecular FormulaC19H16FN5OS
  • Average mass381.427 Da
  • Monoisotopic mass381.105957 Da
  • ChemSpider ID4695431

More details:






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

Acetamide, N-(2,6-dimethylphenyl)-2-[(8-fluoro-5H-1,2,4-triazino[5,6-b]indol-3-yl)thio]- [ACD/Index Name]
N-(2,6-Dimethylphenyl)-2-[(8-fluor-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-(2,6-Dimethylphenyl)-2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide [ACD/IUPAC Name]
N-(2,6-Diméthylphényl)-2-[(8-fluoro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]
https://mcule.com/MCULE-8073780080

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

ASN 02070515 [DBID]
ZINC00886824 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.724
Molar Refractivity: 104.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 253.35
ACD/KOC (pH 5.5): 1828.53
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 250.21
ACD/KOC (pH 7.4): 1805.86
Polar Surface Area: 109 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 79.4±5.0 dyne/cm
Molar Volume: 263.0±5.0 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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-014  (Modified Grain method)
    Subcooled liquid VP: 6.49E-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):  10.26
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.5397 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.087E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -15.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.709
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0755
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7454  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3793  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0970
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0219
 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):  8.65E-010 Pa (6.49E-012 mm Hg)
  Log Koa (Koawin est  ): 17.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.47E+003 
       Octanol/air (Koa) model:  1.26E+005 
   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 =  76.1493 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.686 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    :  8.949E+005
      Log Koc:  5.952 

 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 = 0.634 (BCF = 4.303)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.449E+014  hours   (1.854E+013 days)
    Half-Life from Model Lake : 4.854E+015  hours   (2.022E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       3.96e-006       3.37         1000       
   Water     31              4.32e+003    1000       
   Soil      68.9            8.64e+003    1000       
   Sediment  0.0954          3.89e+004    0          
     Persistence Time: 2.41e+003 hr




                    

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