ChemSpider 2D Image | {4-Amino-6-[(2-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl (1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetate | C20H21N9O4

{4-Amino-6-[(2-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl (1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetate

  • Molecular FormulaC20H21N9O4
  • Average mass451.439 Da
  • Monoisotopic mass451.171661 Da
  • ChemSpider ID10899569

More details:

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

(1,3-Diméthyl-2,6-dioxo-1,2,3,6-tétrahydro-7H-purin-7-yl)acétate de {4-amino-6-[(2-méthylphényl)amino]-1,3,5-triazin-2-yl}méthyle [French] [ACD/IUPAC Name]
{4-Amino-6-[(2-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl (1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetate [ACD/IUPAC Name]
{4-Amino-6-[(2-methylphenyl)amino]-1,3,5-triazin-2-yl}methyl-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetat [German] [ACD/IUPAC Name]
7H-Purine-7-acetic acid, 1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-, [4-amino-6-[(2-methylphenyl)amino]-1,3,5-triazin-2-yl]methyl ester [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 786.5±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 114.4±3.0 kJ/mol
Flash Point: 429.5±35.7 °C
Index of Refraction: 1.745
Molar Refractivity: 117.0±0.5 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 0.69
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 5.82
ACD/KOC (pH 5.5): 122.29
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 5.91
ACD/KOC (pH 7.4): 124.09
Polar Surface Area: 161 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 68.2±7.0 dyne/cm
Molar Volume: 288.6±7.0 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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  740.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  325.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.47E-018  (Modified Grain method)
    Subcooled liquid VP: 1.34E-014 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):  62.39
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1308 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Esters
       Imides
       Triazines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.16E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.208E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -19.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.369
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3035
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7511  (months      )
   Biowin4 (Primary Survey Model) :   3.0826  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4087
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6154
 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):  1.79E-012 Pa (1.34E-014 mm Hg)
  Log Koa (Koawin est  ): 21.369
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E+006 
       Octanol/air (Koa) model:  5.74E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.3482 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  659.2
      Log Koc:  2.819 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.784E-001  L/mol-sec
  Kb Half-Life at pH 8:      11.824  days   
  Kb Half-Life at pH 7:     118.245  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.214 (BCF = 1.638)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.99E+018  hours   (1.246E+017 days)
    Half-Life from Model Lake : 3.262E+019  hours   (1.359E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       6.46e-007       1.27         1000       
   Water     32.4            1.44e+003    1000       
   Soil      67.5            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.56e+003 hr

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