ChemSpider 2D Image | N-(4-Methoxybenzyl)-1,3,5-triazine-2,4-diamine | C11H13N5O

N-(4-Methoxybenzyl)-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC11H13N5O
  • Average mass231.254 Da
  • Monoisotopic mass231.112015 Da
  • ChemSpider ID535149

More details:

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

1,3,5-Triazine-2,4-diamine, N2-[(4-methoxyphenyl)methyl]- [ACD/Index Name]
38164-19-1 [RN]
N-(4-Methoxybenzyl)-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
N-(4-Methoxybenzyl)-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
N-(4-Méthoxybenzyl)-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
N2-(4-methoxybenzyl)-1,3,5-triazine-2,4-diamine
(4-amino(1,3,5-triazin-2-yl))[(4-methoxyphenyl)methyl]amine
1,3,5-Triazin-2-amine, 4-(4-methoxybenzylamino)-
MFCD00441954
N-(4-Methoxy-benzyl)-[1,3,5]triazine-2,4-diamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0072/0002977 [DBID]
BAS 00327866 [DBID]
ZINC00332554 [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: 490.8±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 250.6±29.3 °C
Index of Refraction: 1.670
Molar Refractivity: 65.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.28
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 3.88
ACD/KOC (pH 5.5): 89.74
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 4.22
ACD/KOC (pH 7.4): 97.57
Polar Surface Area: 86 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 67.5±3.0 dyne/cm
Molar Volume: 175.5±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.37E-007  (Modified Grain method)
    Subcooled liquid VP: 1.77E-005 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):  1029
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.296 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 :   5.61E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.179E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -9.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.349
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3114
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1142  (months      )
   Biowin4 (Primary Survey Model) :   3.3169  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0066
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1838
 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):  0.00236 Pa (1.77E-005 mm Hg)
  Log Koa (Koawin est  ): 11.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00127 
       Octanol/air (Koa) model:  0.0548 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0439 
       Mackay model           :  0.0923 
       Octanol/air (Koa) model:  0.814 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.1171 E-12 cm3/molecule-sec
      Half-Life =     0.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.554 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0681 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  533.5
      Log Koc:  2.727 

 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 = 0.300 (BCF = 1.996)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  5.61E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.587E+008  hours   (6.613E+006 days)
    Half-Life from Model Lake : 1.731E+009  hours   (7.214E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       4.94e-005       7.11         1000       
   Water     29.8            1.44e+003    1000       
   Soil      70.1            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.64e+003 hr

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