ChemSpider 2D Image | 4,6-Di(1-piperidinyl)-1,3,5-triazine-2-carbonitrile | C14H20N6

4,6-Di(1-piperidinyl)-1,3,5-triazine-2-carbonitrile

  • Molecular FormulaC14H20N6
  • Average mass272.349 Da
  • Monoisotopic mass272.174957 Da
  • ChemSpider ID541550

More details:

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

1,3,5-Triazine-2-carbonitrile, 4,6-di-1-piperidinyl- [ACD/Index Name]
4,6-Di(1-piperidinyl)-1,3,5-triazin-2-carbonitril [German] [ACD/IUPAC Name]
4,6-Di(1-piperidinyl)-1,3,5-triazine-2-carbonitrile [ACD/IUPAC Name]
4,6-Di(1-pipéridinyl)-1,3,5-triazine-2-carbonitrile [French] [ACD/IUPAC Name]
4,6-Di-piperidin-1-yl-[1,3,5]triazine-2-carbonitrile
4,6-di(piperidin-1-yl)-1,3,5-triazine-2-carbonitrile
4,6-dipiperidin-1-yl-1,3,5-triazine-2-carbonitrile
4,6-dipiperidyl-1,3,5-triazine-2-carbonitrile

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

A2292/0096555 [DBID]
ZINC00056252 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 477.9±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.2±3.0 kJ/mol
Flash Point: 242.8±24.0 °C
Index of Refraction: 1.603
Molar Refractivity: 74.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.08
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 2.93
ACD/KOC (pH 5.5): 69.65
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 3.83
ACD/KOC (pH 7.4): 90.85
Polar Surface Area: 69 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 70.9±5.0 dyne/cm
Molar Volume: 217.3±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) =  4.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-007  (Modified Grain method)
    Subcooled liquid VP: 4.8E-006 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):  0.9573
       log Kow used: 4.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.202 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.615E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.69  (KowWin est)
  Log Kaw used:  -6.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5239
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7595  (months      )
   Biowin4 (Primary Survey Model) :   2.7561  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1180
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5920
 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):  0.00064 Pa (4.8E-006 mm Hg)
  Log Koa (Koawin est  ): 11.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00469 
       Octanol/air (Koa) model:  0.0265 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.145 
       Mackay model           :  0.273 
       Octanol/air (Koa) model:  0.679 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.2855 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.503 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.209 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1319
      Log Koc:  3.120 

 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 = 2.589 (BCF = 387.9)
       log Kow used: 4.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.705E+004  hours   (3627 days)
    Half-Life from Model Lake : 9.498E+005  hours   (3.957E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              65.52  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.93  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       0.0374          5.01         1000       
   Water     8.4             1.44e+003    1000       
   Soil      78.7            2.88e+003    1000       
   Sediment  12.8            1.3e+004     0          
     Persistence Time: 2.64e+003 hr

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