Found 176 results

Search term: MF = 'C_{19}H_{16}N_{6}S'
ChemSpider 2D Image | 10-Methyl-3-[(4-methylbenzyl)sulfanyl]-10H-[1,2,4]triazolo[4',3':2,3][1,2,4]triazino[5,6-b]indole | C19H16N6S

10-Methyl-3-[(4-methylbenzyl)sulfanyl]-10H-[1,2,4]triazolo[4',3':2,3][1,2,4]triazino[5,6-b]indole

  • Molecular FormulaC19H16N6S
  • Average mass360.435 Da
  • Monoisotopic mass360.115723 Da
  • ChemSpider ID880328

More details:

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

10H-1,2,4-Triazolo[4',3':2,3][1,2,4]triazino[5,6-b]indole, 10-methyl-3-[[(4-methylphenyl)methyl]thio]- [ACD/Index Name]
10-Methyl-3-[(4-methylbenzyl)sulfanyl]-10H-[1,2,4]triazolo[4',3':2,3][1,2,4]triazino[5,6-b]indol [German] [ACD/IUPAC Name]
10-Methyl-3-[(4-methylbenzyl)sulfanyl]-10H-[1,2,4]triazolo[4',3':2,3][1,2,4]triazino[5,6-b]indole [ACD/IUPAC Name]
10-Méthyl-3-[(4-méthylbenzyl)sulfanyl]-10H-[1,2,4]triazolo[4',3':2,3][1,2,4]triazino[5,6-b]indole [French] [ACD/IUPAC Name]
4-methylbenzyl 10-methyl-10H-[1,2,4]triazolo[4',3':2,3][1,2,4]triazino[5,6-b]indol-3-yl sulfide
9-Methyl-3-(4-methyl-benzylsulfanyl)-9H-1,2,3a,4,9,10-hexaaza-cyclopenta[b]fluorene

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

AN-655/14368006 [DBID]
ZINC00683750 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.785
Molar Refractivity: 104.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 207.25
ACD/KOC (pH 5.5): 1584.00
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 207.25
ACD/KOC (pH 7.4): 1584.00
Polar Surface Area: 86 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 60.9±7.0 dyne/cm
Molar Volume: 249.0±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) =  4.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.26E-011  (Modified Grain method)
    Subcooled liquid VP: 4.74E-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):  0.1234
       log Kow used: 4.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4708 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.60E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.253E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.13  (KowWin est)
  Log Kaw used:  -12.640  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.770
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4254
   Biowin2 (Non-Linear Model)     :   0.0229
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0730  (months      )
   Biowin4 (Primary Survey Model) :   2.9712  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3931
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4609
 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):  6.32E-007 Pa (4.74E-009 mm Hg)
  Log Koa (Koawin est  ): 16.770
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.75 
       Octanol/air (Koa) model:  1.45E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.1851 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.890 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.998E+006
      Log Koc:  6.477 

 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 = 2.481 (BCF = 302.4)
       log Kow used: 4.13 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.985E+011  hours   (8.27E+009 days)
    Half-Life from Model Lake : 2.165E+012  hours   (9.022E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              36.33  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.96  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       7.25e-006       1.78         1000       
   Water     8.32            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  3.42            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

Click to predict properties on the Chemicalize site


Advertisement