ChemSpider 2D Image | 2-(1H-Imidazol-1-yl)-4-phenyl-6-(1-piperidinyl)-1,3,5-triazine | C17H18N6

2-(1H-Imidazol-1-yl)-4-phenyl-6-(1-piperidinyl)-1,3,5-triazine

  • Molecular FormulaC17H18N6
  • Average mass306.365 Da
  • Monoisotopic mass306.159302 Da
  • ChemSpider ID622570

More details:






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

1,3,5-Triazine, 2-(1H-imidazol-1-yl)-4-phenyl-6-(1-piperidinyl)- [ACD/Index Name]
2-(1H-Imidazol-1-yl)-4-phenyl-6-(1-piperidinyl)-1,3,5-triazin [German] [ACD/IUPAC Name]
2-(1H-Imidazol-1-yl)-4-phenyl-6-(1-piperidinyl)-1,3,5-triazine [ACD/IUPAC Name]
2-(1H-Imidazol-1-yl)-4-phényl-6-(1-pipéridinyl)-1,3,5-triazine [French] [ACD/IUPAC Name]
2-(1H-imidazol-1-yl)-4-phenyl-6-(piperidin-1-yl)-1,3,5-triazine
2-Imidazol-1-yl-4-phenyl-6-piperidin-1-yl-[1,3,5]triazine
2-imidazolyl-4-phenyl-6-piperidyl-1,3,5-triazine

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

A3239/0137561 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 565.5±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.9±3.0 kJ/mol
Flash Point: 295.8±25.4 °C
Index of Refraction: 1.709
Molar Refractivity: 90.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 32.08
ACD/KOC (pH 5.5): 406.99
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.79
ACD/KOC (pH 7.4): 441.40
Polar Surface Area: 60 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 56.9±7.0 dyne/cm
Molar Volume: 232.6±7.0 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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-010  (Modified Grain method)
    Subcooled liquid VP: 1.6E-008 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):  21.34
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  105.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.720E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -9.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.442
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5340
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0435  (months      )
   Biowin4 (Primary Survey Model) :   3.0651  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0030
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4623
 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):  2.13E-006 Pa (1.6E-008 mm Hg)
  Log Koa (Koawin est  ): 12.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.41 
       Octanol/air (Koa) model:  0.679 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.1200 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.971 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8749
      Log Koc:  3.942 

 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 = 1.435 (BCF = 27.22)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.48E+007  hours   (3.117E+006 days)
    Half-Life from Model Lake :  8.16E+008  hours   (3.4E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       0.00513         3.94         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.404           1.3e+004     0          
     Persistence Time: 2.66e+003 hr




                    

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