ChemSpider 2D Image | 3-(2,3-Dihydro-1H-indol-1-ylmethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine | C19H17N5S

3-(2,3-Dihydro-1H-indol-1-ylmethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

  • Molecular FormulaC19H17N5S
  • Average mass347.437 Da
  • Monoisotopic mass347.120453 Da
  • ChemSpider ID17229407

More details:

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

3-(2,3-Dihydro-1H-indol-1-ylmethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin [German] [ACD/IUPAC Name]
3-(2,3-Dihydro-1H-indol-1-ylmethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine [ACD/IUPAC Name]
3-(2,3-Dihydro-1H-indol-1-ylméthyl)-6-phényl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine [French] [ACD/IUPAC Name]
7H-1,2,4-Triazolo[3,4-b][1,3,4]thiadiazine, 3-[(2,3-dihydro-1H-indol-1-yl)methyl]-6-phenyl- [ACD/Index Name]
3-(2,3-dihydroindol-1-ylmethyl)-6-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
944774-73-6 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4522698/
XRZGRKMPWSSTAF-UHFFFAOYSA-N

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 590.1±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.0±3.0 kJ/mol
    Flash Point: 310.7±30.7 °C
    Index of Refraction: 1.770
    Molar Refractivity: 102.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.34
    ACD/LogD (pH 5.5): 3.53
    ACD/BCF (pH 5.5): 283.31
    ACD/KOC (pH 5.5): 1960.79
    ACD/LogD (pH 7.4): 3.55
    ACD/BCF (pH 7.4): 293.70
    ACD/KOC (pH 7.4): 2032.72
    Polar Surface Area: 72 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 62.2±7.0 dyne/cm
    Molar Volume: 246.1±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.17E-010  (Modified Grain method)
    Subcooled liquid VP: 4.57E-008 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):  1.784
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4881 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.61E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.325E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -10.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5596
   Biowin2 (Non-Linear Model)     :   0.1453
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1237  (months      )
   Biowin4 (Primary Survey Model) :   2.9948  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4043
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2486
 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):  6.09E-006 Pa (4.57E-008 mm Hg)
  Log Koa (Koawin est  ): 14.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.492 
       Octanol/air (Koa) model:  101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.947 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.1658 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.617 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.52E+006
      Log Koc:  6.182 

 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 = 2.506 (BCF = 320.9)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  8.61E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.268E+009  hours   (5.281E+007 days)
    Half-Life from Model Lake : 1.383E+010  hours   (5.761E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       0.000109        1.23         1000       
   Water     8.29            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  3.67            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement