ChemSpider 2D Image | N,N-Diphenyl-6-(1-piperidinyl)-1,3,5-triazine-2,4-diamine | C20H22N6

N,N-Diphenyl-6-(1-piperidinyl)-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC20H22N6
  • Average mass346.429 Da
  • Monoisotopic mass346.190582 Da
  • ChemSpider ID621304

More details:

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

1,3,5-Triazine-2,4-diamine, N2,N2-diphenyl-6-(1-piperidinyl)- [ACD/Index Name]
N,N-Diphenyl-6-(1-piperidinyl)-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
N,N-Diphenyl-6-(1-piperidinyl)-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
N,N-Diphényl-6-(1-pipéridinyl)-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
(4-amino-6-piperidyl(1,3,5-triazin-2-yl))diphenylamine
[1,3,5]Triazine-2,4-diamine, N,N-diphenyl-6-(piperidin-1-yl)-
N,N-diphenyl-6-(piperidin-1-yl)-1,3,5-triazine-2,4-diamine
N,N-Diphenyl-6-piperidin-1-yl-[1,3,5]triazine-2,4-diamine
N,N-diphenyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine

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

A2995/0126249 [DBID]
MLS000115840 [DBID]
SMR000092852 [DBID]
ZINC00105017 [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: 576.0±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 302.2±25.4 °C
Index of Refraction: 1.676
Molar Refractivity: 103.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 89.94
ACD/KOC (pH 5.5): 690.01
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 201.32
ACD/KOC (pH 7.4): 1544.43
Polar Surface Area: 71 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 67.5±3.0 dyne/cm
Molar Volume: 274.8±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) =  6.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-010  (Modified Grain method)
    Subcooled liquid VP: 2.04E-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):  0.04409
       log Kow used: 6.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.011539 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 :   2.49E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.006E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.05  (KowWin est)
  Log Kaw used:  -8.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2041
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5872  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6158  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3482
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7877
 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):  2.72E-006 Pa (2.04E-008 mm Hg)
  Log Koa (Koawin est  ): 15.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1 
       Octanol/air (Koa) model:  270 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.6072 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.569 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.539E+005
      Log Koc:  5.657 

 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 = 3.641 (BCF = 4373)
       log Kow used: 6.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.377E+007  hours   (1.824E+006 days)
    Half-Life from Model Lake : 4.774E+008  hours   (1.989E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.36  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.59  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       0.00125         1.14         1000       
   Water     1.22            4.32e+003    1000       
   Soil      57.2            8.64e+003    1000       
   Sediment  41.6            3.89e+004    0          
     Persistence Time: 1.2e+004 hr

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