ChemSpider 2D Image | N,N-Dimethyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanamine | C13H15N5S

N,N-Dimethyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanamine

  • Molecular FormulaC13H15N5S
  • Average mass273.357 Da
  • Monoisotopic mass273.104828 Da
  • ChemSpider ID4912401

More details:






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

Ethanamine, N,N-dimethyl-2-(5H-1,2,4-triazino[5,6-b]indol-3-ylthio)- [ACD/Index Name]
N,N-Dimethyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)ethanamine [ACD/IUPAC Name]
N,N-Diméthyl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)éthanamine [French] [ACD/IUPAC Name]
dimethyl(2-(1,2,4-triazino[5,6-b]indol-3-ylthio)ethyl)amine
Dimethyl-[2-(9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-ethyl]-amine

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

ChemDiv1_019116 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 493.3±51.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 252.1±30.4 °C
Index of Refraction: 1.717
Molar Refractivity: 79.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.05
ACD/LogD (pH 5.5): -0.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 3.16
ACD/KOC (pH 7.4): 41.30
Polar Surface Area: 83 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 77.7±5.0 dyne/cm
Molar Volume: 202.2±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) =  0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-009  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  1969
       log Kow used: 0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8290.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.233E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (KowWin est)
  Log Kaw used:  -12.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.226
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4121
   Biowin2 (Non-Linear Model)     :   0.0433
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3403  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1653  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0534
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7277
 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):  1.67E-005 Pa (1.25E-007 mm Hg)
  Log Koa (Koawin est  ): 13.226
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.18 
       Octanol/air (Koa) model:  4.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.867 
       Mackay model           :  0.935 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 288.1744 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.724 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.901 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.453E+005
      Log Koc:  5.162 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.817E+010  hours   (2.84E+009 days)
    Half-Life from Model Lake : 7.437E+011  hours   (3.099E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.91e-006       0.891        1000       
   Water     40.8            900          1000       
   Soil      59.2            1.8e+003     1000       
   Sediment  0.0858          8.1e+003     0          
     Persistence Time: 1.05e+003 hr




                    

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