ChemSpider 2D Image | 2-{[4-Anilino-6-(4-morpholinyl)-1,3,5-triazin-2-yl]sulfanyl}-1-(2,3-dihydro-1H-indol-1-yl)ethanone | C23H24N6O2S

2-{[4-Anilino-6-(4-morpholinyl)-1,3,5-triazin-2-yl]sulfanyl}-1-(2,3-dihydro-1H-indol-1-yl)ethanone

  • Molecular FormulaC23H24N6O2S
  • Average mass448.541 Da
  • Monoisotopic mass448.168152 Da
  • ChemSpider ID1058230

More details:

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

2-{[4-Anilino-6-(4-morpholinyl)-1,3,5-triazin-2-yl]sulfanyl}-1-(2,3-dihydro-1H-indol-1-yl)ethanon [German] [ACD/IUPAC Name]
2-{[4-Anilino-6-(4-morpholinyl)-1,3,5-triazin-2-yl]sulfanyl}-1-(2,3-dihydro-1H-indol-1-yl)ethanone [ACD/IUPAC Name]
2-{[4-Anilino-6-(4-morpholinyl)-1,3,5-triazin-2-yl]sulfanyl}-1-(2,3-dihydro-1H-indol-1-yl)éthanone [French] [ACD/IUPAC Name]
2-{[4-Anilino-6-(morpholin-4-yl)-1,3,5-triazin-2-yl]sulfanyl}-1-(2,3-dihydro-1H-indol-1-yl)ethanone
Ethanone, 1-(2,3-dihydro-1H-indol-1-yl)-2-[[4-(4-morpholinyl)-6-(phenylamino)-1,3,5-triazin-2-yl]thio]- [ACD/Index Name]
1-(2,3-dihydro-1H-indol-1-yl)-2-{[4-(morpholin-4-yl)-6-(phenylamino)-1,3,5-triazin-2-yl]sulfanyl}ethanone
1-(2,3-Dihydro-indol-1-yl)-2-(4-morpholin-4-yl-6-phenylamino-[1,3,5]triazin-2-ylsulfanyl)-ethanone
4-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]thio}-6-(4-morpholinyl)-N-phenyl-1,3,5-triazin-2-amine

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

MLS000051065 [DBID]
SMR000078907 [DBID]
ZINC01072038 [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: 743.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 108.4±3.0 kJ/mol
Flash Point: 403.2±35.7 °C
Index of Refraction: 1.710
Molar Refractivity: 123.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 89.89
ACD/KOC (pH 5.5): 843.72
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 100.44
ACD/KOC (pH 7.4): 942.76
Polar Surface Area: 109 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 82.0±5.0 dyne/cm
Molar Volume: 316.7±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.39E-014  (Modified Grain method)
    Subcooled liquid VP: 2.86E-011 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):  0.3413
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.72782 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.62E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.105E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -14.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.723
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1501
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4566  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8787  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4536
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7565
 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):  3.81E-009 Pa (2.86E-011 mm Hg)
  Log Koa (Koawin est  ): 18.723
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  787 
       Octanol/air (Koa) model:  1.3E+006 
   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 = 245.9620 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.522 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    :  1.061E+005
      Log Koc:  5.026 

 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 = 2.270 (BCF = 186.3)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  8.62E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.439E+013  hours   (5.994E+011 days)
    Half-Life from Model Lake : 1.569E+014  hours   (6.539E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       8.08e-006       1.04         1000       
   Water     3.8             4.32e+003    1000       
   Soil      92.9            8.64e+003    1000       
   Sediment  3.28            3.89e+004    0          
     Persistence Time: 8.34e+003 hr

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