ChemSpider 2D Image | 4-(ethylthio)-6-methyl-1,3,5-triazin-2-amine | C6H10N4S

4-(ethylthio)-6-methyl-1,3,5-triazin-2-amine

  • Molecular FormulaC6H10N4S
  • Average mass170.235 Da
  • Monoisotopic mass170.062622 Da
  • ChemSpider ID2008658

More details:






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

1,3,5-Triazin-2-amine, 4-(ethylthio)-6-methyl- [ACD/Index Name]
4-(Ethylsulfanyl)-6-methyl-1,3,5-triazin-2-amin [German] [ACD/IUPAC Name]
4-(Ethylsulfanyl)-6-methyl-1,3,5-triazin-2-amine [ACD/IUPAC Name]
4-(Éthylsulfanyl)-6-méthyl-1,3,5-triazin-2-amine [French] [ACD/IUPAC Name]
4-(ethylthio)-6-methyl-1,3,5-triazin-2-amine
[57639-45-9]
2-AMINO-4-(ETHYLTHIO)-6-METHYL-1,3,5-TRIAZINE
4-ethylsulfanyl-6-methyl-1,3,5-triazin-2-amine
57639-45-9 [RN]
6-ethylthio-4-methyl-1,3,5-triazine-2-ylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge3_005117 [DBID]
ZINC00076663 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 404.2±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.6±3.0 kJ/mol
Flash Point: 198.3±24.0 °C
Index of Refraction: 1.592
Molar Refractivity: 45.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 2.84
ACD/KOC (pH 5.5): 73.25
ACD/LogD (pH 7.4): 0.91
ACD/BCF (pH 7.4): 2.88
ACD/KOC (pH 7.4): 74.25
Polar Surface Area: 90 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 69.0±5.0 dyne/cm
Molar Volume: 135.0±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000177  (Modified Grain method)
    Subcooled liquid VP: 0.00114 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):  1407
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9845.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.818E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -3.987  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4970
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3673  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3677  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2561
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0547
 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):  0.152 Pa (0.00114 mm Hg)
  Log Koa (Koawin est  ): 5.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E-005 
       Octanol/air (Koa) model:  1.98E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000712 
       Mackay model           :  0.00158 
       Octanol/air (Koa) model:  1.59E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.7735 E-12 cm3/molecule-sec
      Half-Life =     1.376 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.511 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  74.09
      Log Koc:  1.870 

 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 = 0.458 (BCF = 2.872)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      304.5  hours   (12.69 days)
    Half-Life from Model Lake :       3431  hours   (143 days)

 Removal In Wastewater Treatment:
    Total removal:               2.32  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.43            33           1000       
   Water     32.3            900          1000       
   Soil      66.2            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 787 hr




                    

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