ChemSpider 2D Image | 2,4-DIAMINO-5-METHYL-6-[(3,4,5-TRIMETHOXY-N-METHYLANILINO)METHYL]PYRIDO[2,3-D]PYRIMIDINE | C19H24N6O3

2,4-DIAMINO-5-METHYL-6-[(3,4,5-TRIMETHOXY-N-METHYLANILINO)METHYL]PYRIDO[2,3-D]PYRIMIDINE

  • Molecular FormulaC19H24N6O3
  • Average mass384.432 Da
  • Monoisotopic mass384.190979 Da
  • ChemSpider ID394797

More details:

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

2,4-DIAMINO-5-METHYL-6-[(3,4,5-TRIMETHOXY-N-METHYLANILINO)METHYL]PYRIDO[2,3-D]PYRIMIDINE
5-Methyl-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}pyrido[2,3-d]pyrimidin-2,4-diamin [German] [ACD/IUPAC Name]
5-Methyl-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}pyrido[2,3-d]pyrimidine-2,4-diamine [ACD/IUPAC Name]
5-Méthyl-6-{[méthyl(3,4,5-triméthoxyphényl)amino]méthyl}pyrido[2,3-d]pyrimidine-2,4-diamine [French] [ACD/IUPAC Name]
Pyrido[2,3-d]pyrimidine-2,4-diamine, 5-methyl-6-[[methyl(3,4,5-trimethoxyphenyl)amino]methyl]- [ACD/Index Name]

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

AIDS007470 [DBID]
AIDS-007470 [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: 644.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.1±3.0 kJ/mol
Flash Point: 343.7±34.3 °C
Index of Refraction: 1.673
Molar Refractivity: 110.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.64
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.11
ACD/KOC (pH 5.5): 20.95
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 8.03
ACD/KOC (pH 7.4): 150.89
Polar Surface Area: 122 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 62.0±3.0 dyne/cm
Molar Volume: 294.8±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-012  (Modified Grain method)
    Subcooled liquid VP: 8.03E-010 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):  118.7
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2382 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.85E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.590E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -17.703  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3422
   Biowin2 (Non-Linear Model)     :   0.2377
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5757  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9512  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2340
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2440
 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):  1.07E-007 Pa (8.03E-010 mm Hg)
  Log Koa (Koawin est  ): 19.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28 
       Octanol/air (Koa) model:  7.29E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 412.5758 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.666 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.919E+004
      Log Koc:  4.465 

 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 = 0.659 (BCF = 4.564)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  4.85E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.367E+016  hours   (9.862E+014 days)
    Half-Life from Model Lake : 2.582E+017  hours   (1.076E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       4.74e-010       0.622        1000       
   Water     29.9            4.32e+003    1000       
   Soil      70              8.64e+003    1000       
   Sediment  0.0951          3.89e+004    0          
     Persistence Time: 2.48e+003 hr

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