ChemSpider 2D Image | 1-{4-Amino-6-[(3,4-dimethylphenyl)amino]-1,3,5-triazin-2-yl}-3-[(4-chlorophenyl)sulfanyl]acetone | C20H20ClN5OS

1-{4-Amino-6-[(3,4-dimethylphenyl)amino]-1,3,5-triazin-2-yl}-3-[(4-chlorophenyl)sulfanyl]acetone

  • Molecular FormulaC20H20ClN5OS
  • Average mass413.924 Da
  • Monoisotopic mass413.107697 Da
  • ChemSpider ID1162001

More details:

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

1-{4-Amino-6-[(3,4-dimethylphenyl)amino]-1,3,5-triazin-2-yl}-3-[(4-chlorophenyl)sulfanyl]acetone [ACD/IUPAC Name]
1-{4-Amino-6-[(3,4-diméthylphényl)amino]-1,3,5-triazin-2-yl}-3-[(4-chlorophényl)sulfanyl]acétone [French] [ACD/IUPAC Name]
1-{4-Amino-6-[(3,4-dimethylphenyl)amino]-1,3,5-triazin-2-yl}-3-[(4-chlorphenyl)sulfanyl]aceton [German] [ACD/IUPAC Name]
2-Propanone, 1-[4-amino-6-[(3,4-dimethylphenyl)amino]-1,3,5-triazin-2-yl]-3-[(4-chlorophenyl)thio]- [ACD/Index Name]
1-[4-amino-6-(3,4-dimethylanilino)-1,3,5-triazin-2-yl]-3-(4-chlorophenyl)sulfanylpropan-2-one
1-[4-Amino-6-(3,4-dimethyl-phenylamino)-[1,3,5]triazin-2-yl]-3-(4-chloro-phenylsulfanyl)-propan-2-one
1-{(4Z)-6-amino-4-[(3,4-dimethylphenyl)imino]-4,5-dihydro-1,3,5-triazin-2-yl}-3-[(4-chlorophenyl)sulfanyl]propan-2-one
1-{4-amino-6-[(3,4-dimethylphenyl)amino]-1,3,5-triazin-2-yl}-3-[(4-chlorophenyl)sulfanyl]propan-2-one
500271-97-6 [RN]

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

EU-0015694 [DBID]
ZINC02352640 [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: 646.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.4±3.0 kJ/mol
    Flash Point: 344.8±34.3 °C
    Index of Refraction: 1.673
    Molar Refractivity: 112.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.27
    ACD/LogD (pH 5.5): 4.20
    ACD/BCF (pH 5.5): 913.05
    ACD/KOC (pH 5.5): 4550.35
    ACD/LogD (pH 7.4): 4.21
    ACD/BCF (pH 7.4): 932.81
    ACD/KOC (pH 7.4): 4648.83
    Polar Surface Area: 119 Å2
    Polarizability: 44.8±0.5 10-24cm3
    Surface Tension: 74.1±5.0 dyne/cm
    Molar Volume: 301.2±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-012  (Modified Grain method)
    Subcooled liquid VP: 5E-010 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):  0.1726
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.03934 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 :   4.22E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.627E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -13.763  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0809
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3151  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5831  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4598
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0993
 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):  6.67E-008 Pa (5E-010 mm Hg)
  Log Koa (Koawin est  ): 18.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  45 
       Octanol/air (Koa) model:  1.05E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.4364 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 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    :  9.197E+004
      Log Koc:  4.964 

 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 = 2.733 (BCF = 540.8)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.22E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.823E+012  hours   (1.176E+011 days)
    Half-Life from Model Lake : 3.079E+013  hours   (1.283E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       1.82e-006       1.24         1000       
   Water     3.11            4.32e+003    1000       
   Soil      85.6            8.64e+003    1000       
   Sediment  11.3            3.89e+004    0          
     Persistence Time: 9.17e+003 hr

    Click to predict properties on the Chemicalize site


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