ChemSpider 2D Image | 2-[({4-Amino-6-[(4-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl)sulfanyl]ethanol | C13H17N5OS

2-[({4-Amino-6-[(4-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl)sulfanyl]ethanol

  • Molecular FormulaC13H17N5OS
  • Average mass291.372 Da
  • Monoisotopic mass291.115387 Da
  • ChemSpider ID1440371

More details:

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

2-[({4-Amino-6-[(4-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl)sulfanyl]ethanol [ACD/IUPAC Name]
2-[({4-Amino-6-[(4-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl)sulfanyl]ethanol [German] [ACD/IUPAC Name]
2-[({4-Amino-6-[(4-méthylphényl)amino]-1,3,5-triazin-2-yl}méthyl)sulfanyl]éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-[[[4-amino-6-[(4-methylphenyl)amino]-1,3,5-triazin-2-yl]methyl]thio]- [ACD/Index Name]
2-({4-amino-6-[(4-methylphenyl)amino]-1,3,5-triazin-2-yl}methylthio)ethan-1-ol
2-(4-Amino-6-p-tolylamino-[1,3,5]triazin-2-ylmethylsulfanyl)-ethanol
2-[({4-amino-6-[(4-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl)thio]ethanol
2-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]ethanol
524056-57-3 [RN]

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

BAS 06107397 [DBID]
MLS000528857 [DBID]
SMR000121332 [DBID]
ZINC02225415 [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: 576.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.8±3.0 kJ/mol
    Flash Point: 302.4±32.9 °C
    Index of Refraction: 1.698
    Molar Refractivity: 82.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.64
    ACD/LogD (pH 5.5): 1.58
    ACD/BCF (pH 5.5): 9.33
    ACD/KOC (pH 5.5): 170.19
    ACD/LogD (pH 7.4): 1.60
    ACD/BCF (pH 7.4): 9.70
    ACD/KOC (pH 7.4): 176.98
    Polar Surface Area: 122 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 74.6±3.0 dyne/cm
    Molar Volume: 214.5±3.0 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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-011  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  221.1
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  391.25 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 :   1.86E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.740E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -14.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.219
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3643
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1246  (months      )
   Biowin4 (Primary Survey Model) :   3.2140  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0747
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3739
 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):  1.49E-007 Pa (1.12E-009 mm Hg)
  Log Koa (Koawin est  ): 16.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.1 
       Octanol/air (Koa) model:  4.06E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.3886 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  520.3
      Log Koc:  2.716 

 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 = -0.052 (BCF = 0.8873)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.373E+012  hours   (2.239E+011 days)
    Half-Life from Model Lake : 5.862E+013  hours   (2.442E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       1.33e-006       1.27         1000       
   Water     21.1            1.44e+003    1000       
   Soil      78.8            2.88e+003    1000       
   Sediment  0.0945          1.3e+004     0          
     Persistence Time: 1.99e+003 hr

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