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Search term: SKMLBCXRWUYSES-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 6-{[4-(4-Chlorophenyl)-1-piperazinyl]methyl}-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine | C21H24ClN7O

6-{[4-(4-Chlorophenyl)-1-piperazinyl]methyl}-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC21H24ClN7O
  • Average mass425.915 Da
  • Monoisotopic mass425.173096 Da
  • ChemSpider ID12785543

More details:

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

1,3,5-Triazine-2,4-diamine, 6-[[4-(4-chlorophenyl)-1-piperazinyl]methyl]-N2-(3-methoxyphenyl)- [ACD/Index Name]
6-{[4-(4-Chlorophenyl)-1-piperazinyl]methyl}-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
6-{[4-(4-Chlorophényl)-1-pipérazinyl]méthyl}-N-(3-méthoxyphényl)-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
6-{[4-(4-Chlorphenyl)-1-piperazinyl]methyl}-N-(3-methoxyphenyl)-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine
6-[4-(4-Chloro-phenyl)-piperazin-1-ylmethyl]-N-(3-methoxy-phenyl)-[1,3,5]triazine-2,4-diamine
6-{[4-(4-chlorophenyl)piperazin-1-yl]methyl}-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine
895359-78-1 [RN]
N-(4-amino-6-{[4-(4-chlorophenyl)piperazino]methyl}-1,3,5-triazin-2-yl)-N-(3-methoxyphenyl)amine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 668.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.2±3.0 kJ/mol
Flash Point: 358.0±34.3 °C
Index of Refraction: 1.677
Molar Refractivity: 118.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 101.61
ACD/KOC (pH 5.5): 815.77
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 172.92
ACD/KOC (pH 7.4): 1388.22
Polar Surface Area: 92 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 70.1±3.0 dyne/cm
Molar Volume: 315.0±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-012  (Modified Grain method)
    Subcooled liquid VP: 4.09E-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):  13.94
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2639 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.82E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.593E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -15.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3742
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9679  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2947  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6324
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5022
 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):  5.45E-008 Pa (4.09E-010 mm Hg)
  Log Koa (Koawin est  ): 19.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  55 
       Octanol/air (Koa) model:  6.68E+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 = 318.2519 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.198 Min
   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    :  3.847E+005
      Log Koc:  5.585 

 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 = 1.855 (BCF = 71.57)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  4.82E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.507E+014  hours   (1.045E+013 days)
    Half-Life from Model Lake : 2.735E+015  hours   (1.139E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       3e-008          0.807        1000       
   Water     4.38            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.904           3.89e+004    0          
     Persistence Time: 7.87e+003 hr

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