ChemSpider 2D Image | N~6~-Methyl-N~6~-(3,4,5-trimethoxybenzyl)pyrido[2,3-d]pyrimidine-2,4,6-triamine | C18H22N6O3

N6-Methyl-N6-(3,4,5-trimethoxybenzyl)pyrido[2,3-d]pyrimidine-2,4,6-triamine

  • Molecular FormulaC18H22N6O3
  • Average mass370.406 Da
  • Monoisotopic mass370.175354 Da
  • ChemSpider ID394384

More details:






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

2,4-DIAMINO-6-[N-(3',4',5'-TRIMETHOXYBENZYL)-N-METHYLAMINO]PYRIDO[2,3-D]PYRIMIDINE
N6-Methyl-N6-(3,4,5-trimethoxybenzyl)pyrido[2,3-d]pyrimidin-2,4,6-triamin [German] [ACD/IUPAC Name]
N6-Methyl-N6-(3,4,5-trimethoxybenzyl)pyrido[2,3-d]pyrimidine-2,4,6-triamine [ACD/IUPAC Name]
N6-Méthyl-N6-(3,4,5-triméthoxybenzyl)pyrido[2,3-d]pyrimidine-2,4,6-triamine [French] [ACD/IUPAC Name]
Pyrido[2,3-d]pyrimidine-2,4,6-triamine, N6-methyl-N6-[(3,4,5-trimethoxyphenyl)methyl]- [ACD/Index Name]
2,4-Diamino-6-[N-(3',4',5'-trimethoxybenzyl)amino]-pyrido[2,3-d]pyrimidine-N6-methyl
6-N-methyl-6-N-[(3,4,5-trimethoxyphenyl)methyl]pyrido[2,3-d]pyrimidine-2,4,6-triamine
DTM
N6-methyl-N6-[(3,4,5-trimethoxyphenyl)methyl]pyrido[2,3-d]pyrimidine-2,4,6-triamine

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

AIDS094330 [DBID]
AIDS-094330 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 655.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.5±3.0 kJ/mol
Flash Point: 350.1±34.3 °C
Index of Refraction: 1.684
Molar Refractivity: 105.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.47
ACD/LogD (pH 5.5): 0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.78
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 7.55
ACD/KOC (pH 7.4): 142.91
Polar Surface Area: 122 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 64.6±3.0 dyne/cm
Molar Volume: 278.5±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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.64E-012  (Modified Grain method)
    Subcooled liquid VP: 1.6E-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):  424.4
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9995 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 :   4.39E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.922E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -17.746  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.966
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2942
   Biowin2 (Non-Linear Model)     :   0.1761
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6815  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0399  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2255
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9677
 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):  2.13E-007 Pa (1.6E-009 mm Hg)
  Log Koa (Koawin est  ): 18.966
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.1 
       Octanol/air (Koa) model:  2.27E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 412.4398 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.672 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    :  1.035E+005
      Log Koc:  5.015 

 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 = 0.238 (BCF = 1.73)
       log Kow used: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.39E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.567E+016  hours   (1.069E+015 days)
    Half-Life from Model Lake :   2.8E+017  hours   (1.167E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       2.87e-010       0.622        1000       
   Water     43.6            4.32e+003    1000       
   Soil      56.3            8.64e+003    1000       
   Sediment  0.101           3.89e+004    0          
     Persistence Time: 1.81e+003 hr




                    

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