ChemSpider 2D Image | 6-[(4-Methoxyphenoxy)methyl]-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine | C18H19N5O2

6-[(4-Methoxyphenoxy)methyl]-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC18H19N5O2
  • Average mass337.376 Da
  • Monoisotopic mass337.153870 Da
  • ChemSpider ID623613

More details:






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

1,3,5-Triazine-2,4-diamine, 6-[(4-methoxyphenoxy)methyl]-N2-(4-methylphenyl)- [ACD/Index Name]
6-[(4-Methoxyphenoxy)methyl]-N-(4-methylphenyl)-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
6-[(4-Methoxyphenoxy)methyl]-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
6-[(4-Méthoxyphénoxy)méthyl]-N-(4-méthylphényl)-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
{4-amino-6-[(4-methoxyphenoxy)methyl](1,3,5-triazin-2-yl)}(4-methylphenyl)amine
6-(4-Methoxy-phenoxymethyl)-N-p-tolyl-[1,3,5]triazine-2,4-diamine
6-[(4-methoxyphenoxy)methyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
644959-79-5 [RN]
AC1LEN11
AGN-PC-0JVCBV
More...

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

A3304/0140413 [DBID]
BAS 06575678 [DBID]
MLS000523491 [DBID]
SMR000122564 [DBID]
TimTec1_006198 [DBID]
ZINC00110405 [DBID]
ZINC01283371 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 600.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 316.9±34.3 °C
Index of Refraction: 1.659
Molar Refractivity: 96.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 105.50
ACD/KOC (pH 5.5): 966.23
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 109.62
ACD/KOC (pH 7.4): 1003.94
Polar Surface Area: 95 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 60.6±3.0 dyne/cm
Molar Volume: 262.4±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.16E-010  (Modified Grain method)
    Subcooled liquid VP: 3.83E-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):  1.537
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31488 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 :   9.21E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.202E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -11.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.734
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4474
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7467  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1724  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0478
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6639
 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):  5.11E-006 Pa (3.83E-008 mm Hg)
  Log Koa (Koawin est  ): 15.734
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.587 
       Octanol/air (Koa) model:  1.33E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.955 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.4099 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.785E+004
      Log Koc:  4.252 

 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 = 2.299 (BCF = 199.2)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  9.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.168E+010  hours   (4.865E+008 days)
    Half-Life from Model Lake : 1.274E+011  hours   (5.308E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       4.96e-006       1.25         1000       
   Water     3.76            4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  3.59            3.89e+004    0          
     Persistence Time: 8.38e+003 hr




                    

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