ChemSpider 2D Image | N~6~-(3,5-Dimethoxybenzyl)-N~6~-methylpyrido[2,3-d]pyrimidine-2,4,6-triamine | C17H20N6O2

N6-(3,5-Dimethoxybenzyl)-N6-methylpyrido[2,3-d]pyrimidine-2,4,6-triamine

  • Molecular FormulaC17H20N6O2
  • Average mass340.380 Da
  • Monoisotopic mass340.164764 Da
  • ChemSpider ID394234

More details:

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

2,4-DIAMINO-6-[N-(3',5'-DIMETHOXYBENZYL)-N-METHYLAMINO]PYRIDO[2,3-D]PYRIMIDINE
N6-(3,5-Dimethoxybenzyl)-N6-methylpyrido[2,3-d]pyrimidin-2,4,6-triamin [German] [ACD/IUPAC Name]
N6-(3,5-Dimethoxybenzyl)-N6-methylpyrido[2,3-d]pyrimidine-2,4,6-triamine [ACD/IUPAC Name]
N6-(3,5-Diméthoxybenzyl)-N6-méthylpyrido[2,3-d]pyrimidine-2,4,6-triamine [French] [ACD/IUPAC Name]
Pyrido[2,3-d]pyrimidine-2,4,6-triamine, N6-[(3,5-dimethoxyphenyl)methyl]-N6-methyl- [ACD/Index Name]
6-N-[(3,5-dimethoxyphenyl)methyl]-6-N-methylpyrido[2,3-d]pyrimidine-2,4,6-triamine
CoQ
N6-[(3,5-dimethoxyphenyl)methyl]-N6-methylpyrido[2,3-d]pyrimidine-2,4,6-triamine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 657.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.8±3.0 kJ/mol
Flash Point: 351.4±34.3 °C
Index of Refraction: 1.706
Molar Refractivity: 99.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.74
ACD/LogD (pH 5.5): 0.72
ACD/BCF (pH 5.5): 1.15
ACD/KOC (pH 5.5): 19.32
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 11.62
ACD/KOC (pH 7.4): 194.26
Polar Surface Area: 112 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 68.7±3.0 dyne/cm
Molar Volume: 254.5±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.74E-011  (Modified Grain method)
    Subcooled liquid VP: 6.44E-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):  179.4
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8105 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 :   7.42E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.183E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -16.518  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1766
   Biowin2 (Non-Linear Model)     :   0.0334
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8060  (months      )
   Biowin4 (Primary Survey Model) :   3.0061  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3236
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1616
 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):  8.59E-007 Pa (6.44E-009 mm Hg)
  Log Koa (Koawin est  ): 18.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.49 
       Octanol/air (Koa) model:  6E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 411.6102 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.710 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.174E+004
      Log Koc:  4.502 

 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 = 0.739 (BCF = 5.483)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  7.42E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.456E+015  hours   (6.066E+013 days)
    Half-Life from Model Lake : 1.588E+016  hours   (6.617E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       1.17e-009       0.624        1000       
   Water     26.1            1.44e+003    1000       
   Soil      73.8            2.88e+003    1000       
   Sediment  0.0892          1.3e+004     0          
     Persistence Time: 1.77e+003 hr

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