Found 368 results

Search term: MF = 'C_{11}H_{9}FN_{4}S'
ChemSpider 2D Image | 6-Fluoro-9-methyl-2-methylsulfanyl-9H-1,3,4,9-tetraaza-fluorene | C11H9FN4S

6-Fluoro-9-methyl-2-methylsulfanyl-9H-1,3,4,9-tetraaza-fluorene

  • Molecular FormulaC11H9FN4S
  • Average mass248.279 Da
  • Monoisotopic mass248.053192 Da
  • ChemSpider ID2262210

More details:

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

5H-1,2,4-Triazino[5,6-b]indole, 8-fluoro-5-methyl-3-(methylthio)- [ACD/Index Name]
6-Fluoro-9-methyl-2-methylsulfanyl-9H-1,3,4,9-tetraaza-fluorene
8-Fluor-5-methyl-3-(methylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indol [German] [ACD/IUPAC Name]
8-Fluoro-5-methyl-3-(methylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole [ACD/IUPAC Name]
8-Fluoro-5-méthyl-3-(méthylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole [French] [ACD/IUPAC Name]
8-fluoro-5-methyl-3-(methylthio)-[1,2,4]triazin[5,6-b]indole
8-fluoro-5-methyl-3-(methylthio)-5H-[1,2,4]triazino[5,6-b]indole

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

BAS 06019527 [DBID]
ZINC00797146 [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: 380.4±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.8±3.0 kJ/mol
Flash Point: 183.8±29.3 °C
Index of Refraction: 1.734
Molar Refractivity: 66.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 40.16
ACD/KOC (pH 5.5): 488.65
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.35
ACD/KOC (pH 7.4): 491.01
Polar Surface Area: 69 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 52.1±7.0 dyne/cm
Molar Volume: 164.8±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-007  (Modified Grain method)
    Subcooled liquid VP: 3.49E-006 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):  33.88
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  841.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.38E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.835E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -7.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1806
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2436  (months      )
   Biowin4 (Primary Survey Model) :   3.5030  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0164
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3906
 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):  0.000465 Pa (3.49E-006 mm Hg)
  Log Koa (Koawin est  ): 9.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00645 
       Octanol/air (Koa) model:  0.00122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.189 
       Mackay model           :  0.34 
       Octanol/air (Koa) model:  0.0892 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.9515 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.424 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.265 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.66E+004
      Log Koc:  4.985 

 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 = 0.872 (BCF = 7.448)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.38E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.715E+006  hours   (7.145E+004 days)
    Half-Life from Model Lake : 1.871E+007  hours   (7.794E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       0.00482         4.85         1000       
   Water     22.5            1.44e+003    1000       
   Soil      77.4            2.88e+003    1000       
   Sediment  0.0932          1.3e+004     0          
     Persistence Time: 1.9e+003 hr

Click to predict properties on the Chemicalize site


Advertisement