ChemSpider 2D Image | 6-({[2-Methoxy-5-(trifluoromethyl)phenyl]amino}methyl)-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine | C17H17F3N6O

6-({[2-Methoxy-5-(trifluoromethyl)phenyl]amino}methyl)-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine

  • Molecular FormulaC17H17F3N6O
  • Average mass378.352 Da
  • Monoisotopic mass378.141602 Da
  • ChemSpider ID65420

More details:

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

6-({[2-Methoxy-5-(trifluormethyl)phenyl]amino}methyl)-5-methylpyrido[2,3-d]pyrimidin-2,4-diamin [German] [ACD/IUPAC Name]
6-({[2-Methoxy-5-(trifluoromethyl)phenyl]amino}methyl)-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine [ACD/IUPAC Name]
6-({[2-Méthoxy-5-(trifluorométhyl)phényl]amino}méthyl)-5-méthylpyrido[2,3-d]pyrimidine-2,4-diamine [French] [ACD/IUPAC Name]
Pyrido[2,3-d]pyrimidine-2,4-diamine, 6-[[[2-methoxy-5-(trifluoromethyl)phenyl]amino]methyl]-5-methyl- [ACD/Index Name]
174654-98-9 [RN]
6-(((2-Methoxy-5-(trifluoromethyl)phenyl)amino)methyl)-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine
6-[(2-Methoxy-5-trifluoromethylphenylamino)methyl]-2,4-diamino-5-methylpyrido[2,3-d]pyrimidine
6-[(2-Methoxy-5-trifluoromethyl-phenylamino)-methyl]-5-methyl-pyrido[2,3-d]pyrimidine-2,4-diamine
Deazapteridine der.
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL281648/
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS010316 [DBID]
AIDS-010316 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 597.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.0±3.0 kJ/mol
Flash Point: 315.3±32.9 °C
Index of Refraction: 1.667
Molar Refractivity: 97.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 25.42
ACD/KOC (pH 5.5): 183.27
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 227.97
ACD/KOC (pH 7.4): 1643.40
Polar Surface Area: 112 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 59.8±3.0 dyne/cm
Molar Volume: 261.7±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.56E-011  (Modified Grain method)
    Subcooled liquid VP: 1.15E-008 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):  18.62
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21487 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 :   5.87E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.556E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -15.620  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.370
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4677
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3123  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7109  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6201
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6598
 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):  1.53E-006 Pa (1.15E-008 mm Hg)
  Log Koa (Koawin est  ): 18.370
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96 
       Octanol/air (Koa) model:  5.75E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.7332 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.592 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.376E+004
      Log Koc:  4.868 

 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 = 1.418 (BCF = 26.2)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.94E+014  hours   (8.084E+012 days)
    Half-Life from Model Lake : 2.116E+015  hours   (8.819E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       1.6e-009        1.18         1000       
   Water     8.95            4.32e+003    1000       
   Soil      90.9            8.64e+003    1000       
   Sediment  0.138           3.89e+004    0          
     Persistence Time: 5.66e+003 hr

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