ChemSpider 2D Image | N-Phenyl-6-[(8-quinolinyloxy)methyl]-1,3,5-triazine-2,4-diamine | C19H16N6O

N-Phenyl-6-[(8-quinolinyloxy)methyl]-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC19H16N6O
  • Average mass344.370 Da
  • Monoisotopic mass344.138550 Da
  • ChemSpider ID786728

More details:

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

1,3,5-Triazine-2,4-diamine, N2-phenyl-6-[(8-quinolinyloxy)methyl]- [ACD/Index Name]
6-[(8-Chinolinyloxy)methyl]-N-phenyl-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
N-Phényl-6-[(8-quinoléinyloxy)méthyl]-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
N-Phenyl-6-[(8-quinolinyloxy)methyl]-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
(4Z)-4-(phenylimino)-6-[(quinolin-8-yloxy)methyl]-4,5-dihydro-1,3,5-triazin-2-amine
2-N-phenyl-6-(quinolin-8-yloxymethyl)-1,3,5-triazine-2,4-diamine
577982-29-7 [RN]
N-Phenyl-6-(quinolin-8-yloxymethyl)-[1,3,5]triazine-2,4-diamine
N-phenyl-6-[(quinolin-8-yloxy)methyl]-1,3,5-triazine-2,4-diamine

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

BAS 06575916 [DBID]
ChemDiv2_004848 [DBID]
ZINC00477322 [DBID]
ZINC01264304 [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: 653.3±61.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.2±3.0 kJ/mol
Flash Point: 348.9±33.2 °C
Index of Refraction: 1.746
Molar Refractivity: 101.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 65.60
ACD/KOC (pH 5.5): 689.68
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 67.45
ACD/KOC (pH 7.4): 709.19
Polar Surface Area: 99 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 75.6±3.0 dyne/cm
Molar Volume: 249.5±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-011  (Modified Grain method)
    Subcooled liquid VP: 3.46E-009 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):  3.575
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.087911 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 :   1.80E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.814E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -14.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.963
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3856
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8863  (months      )
   Biowin4 (Primary Survey Model) :   3.1586  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2810
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4587
 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):  4.61E-007 Pa (3.46E-009 mm Hg)
  Log Koa (Koawin est  ): 17.963
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.5 
       Octanol/air (Koa) model:  2.25E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 280.6743 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.438 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.755E+005
      Log Koc:  5.244 

 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 = 1.931 (BCF = 85.27)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.036E+012  hours   (2.515E+011 days)
    Half-Life from Model Lake : 6.585E+013  hours   (2.744E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       3.31e-007       0.915        1000       
   Water     8.71            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.72            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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