ChemSpider 2D Image | 6-({[2-Methoxy-5-(trifluoromethyl)phenyl](methyl)amino}methyl)-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine | C18H19F3N6O

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

  • Molecular FormulaC18H19F3N6O
  • Average mass392.378 Da
  • Monoisotopic mass392.157257 Da
  • ChemSpider ID408020

More details:

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

6-({[2-Methoxy-5-(trifluormethyl)phenyl](methyl)amino}methyl)-5-methylpyrido[2,3-d]pyrimidin-2,4-diamin [German] [ACD/IUPAC Name]
6-({[2-Methoxy-5-(trifluoromethyl)phenyl](methyl)amino}methyl)-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine [ACD/IUPAC Name]
6-({[2-Méthoxy-5-(trifluorométhyl)phényl](méthyl)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]methylamino]methyl]-5-methyl- [ACD/Index Name]
2,4-Diaminopteridine der.
6-{[(2-Methoxy-5-trifluoromethyl-phenyl)-methyl-amino]-methyl}-5-methyl-pyrido[2,3-d]pyrimidine-2,4-diamine

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

AIDS041331 [DBID]
AIDS-041331 [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: 596.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.8±3.0 kJ/mol
Flash Point: 314.4±32.9 °C
Index of Refraction: 1.649
Molar Refractivity: 102.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 28.77
ACD/KOC (pH 5.5): 213.17
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 212.03
ACD/KOC (pH 7.4): 1570.89
Polar Surface Area: 103 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 57.2±3.0 dyne/cm
Molar Volume: 280.3±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.79E-011  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  5.205
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10635 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 :   1.20E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.719E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -14.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4459
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1614  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5110  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5886
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5364
 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):  1.43E-006 Pa (1.07E-008 mm Hg)
  Log Koa (Koawin est  ): 17.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1 
       Octanol/air (Koa) model:  9.98E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.1006 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.558 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.162E+004
      Log Koc:  4.962 

 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 = 1.840 (BCF = 69.13)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.665E+012  hours   (4.027E+011 days)
    Half-Life from Model Lake : 1.054E+014  hours   (4.393E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       2.75e-008       1.12         1000       
   Water     5.38            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.336           3.89e+004    0          
     Persistence Time: 7.23e+003 hr

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