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Search term: MF = 'C_{13}H_{13}FN_{4}S'
ChemSpider 2D Image | 8-Fluoro-3-(isobutylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole | C13H13FN4S

8-Fluoro-3-(isobutylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole

  • Molecular FormulaC13H13FN4S
  • Average mass276.332 Da
  • Monoisotopic mass276.084503 Da
  • ChemSpider ID4696273

More details:

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

5H-1,2,4-Triazino[5,6-b]indole, 8-fluoro-3-[(2-methylpropyl)thio]- [ACD/Index Name]
8-Fluor-3-(isobutylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indol [German] [ACD/IUPAC Name]
8-Fluoro-3-(isobutylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole [ACD/IUPAC Name]
8-Fluoro-3-(isobutylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole [French] [ACD/IUPAC Name]
603947-88-2 [RN]
6-Fluoro-2-isobutylsulfanyl-9H-1,3,4,9-tetraaza-fluorene

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

ASN 06019270 [DBID]
ZINC01366324 [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: 486.1±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 247.8±29.6 °C
Index of Refraction: 1.678
Molar Refractivity: 75.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 207.10
ACD/KOC (pH 5.5): 1582.62
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 205.80
ACD/KOC (pH 7.4): 1572.69
Polar Surface Area: 80 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 69.0±5.0 dyne/cm
Molar Volume: 201.0±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.67E-009  (Modified Grain method)
    Subcooled liquid VP: 4.18E-007 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):  4.407
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80.578 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.90E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.328E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -8.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.508
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1940
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1816  (months      )
   Biowin4 (Primary Survey Model) :   3.4625  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0684
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2508
 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):  5.57E-005 Pa (4.18E-007 mm Hg)
  Log Koa (Koawin est  ): 11.508
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0538 
       Octanol/air (Koa) model:  0.0791 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.66 
       Mackay model           :  0.812 
       Octanol/air (Koa) model:  0.863 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.4363 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.023 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.736 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.01E+005
      Log Koc:  5.479 

 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 = 1.528 (BCF = 33.76)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  5.9E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.65E+007  hours   (6.873E+005 days)
    Half-Life from Model Lake :   1.8E+008  hours   (7.498E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       0.00112         4.05         1000       
   Water     11.3            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  0.22            1.3e+004     0          
     Persistence Time: 2.61e+003 hr

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