ChemSpider 2D Image | piritrexim | C17H19N5O2

piritrexim

  • Molecular FormulaC17H19N5O2
  • Average mass325.365 Da
  • Monoisotopic mass325.153870 Da
  • ChemSpider ID49108

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

2,4-Diamino-6-(2,5-dimethoxybenzyl)-5-methylpyrido[2,3-d]pyrimidine
5872
6-(2,5-Dimethoxybenzyl)-5-methylpyrido[2,3-d]pyrimidin-2,4-diamin [German] [ACD/IUPAC Name]
6-(2,5-Dimethoxybenzyl)-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine [ACD/IUPAC Name]
6-(2,5-Diméthoxybenzyl)-5-méthylpyrido[2,3-d]pyrimidine-2,4-diamine [French] [ACD/IUPAC Name]
6-[(2,5-Dimethoxyphenyl)methyl]-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine
72732-56-0 [RN]
piritrexim [INN]
piritrexima [Spanish] [INN]
piritrexime [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MK2A783ZUT [DBID]
AIDS000292 [DBID]
AIDS-000292 [DBID]
BRN 5768301 [DBID]
LI7 [DBID]
NSC 351521 [DBID]
NSC-351521 [DBID]
NSC351521 (ISETHIONATE) [DBID]
UNII:MK2A783ZUT [DBID]
UNII-MK2A783ZUT [DBID]
  • Miscellaneous
    • Bio Activity:

      XC50_3D7 (uM) (Plasmodium Falciparum, Malaria): 0.010209622 GlaxoSmithKline Malaria Set

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

Density: 1.3±0.1 g/cm3
Boiling Point: 603.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.7±3.0 kJ/mol
Flash Point: 318.7±34.3 °C
Index of Refraction: 1.674
Molar Refractivity: 94.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 3.95
ACD/KOC (pH 5.5): 49.14
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 33.74
ACD/KOC (pH 7.4): 419.43
Polar Surface Area: 109 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 62.6±3.0 dyne/cm
Molar Volume: 251.5±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) =  3.09
    Log Kow (Exper. database match) =  2.13
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-010  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  132
       log Kow used: 2.13 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6666 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 :   5.69E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.438E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (exp database)
  Log Kaw used:  -14.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.763
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4983
   Biowin2 (Non-Linear Model)     :   0.5561
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9443  (months      )
   Biowin4 (Primary Survey Model) :   3.1787  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1613
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3979
 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):  1.67E-006 Pa (1.25E-008 mm Hg)
  Log Koa (Koawin est  ): 16.763
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8 
       Octanol/air (Koa) model:  1.42E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 248.9503 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.516 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.177E+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 = 0.940 (BCF = 8.712)
       log Kow used: 2.13 (expkow database)

 Volatilization from Water:
    Henry LC:  5.69E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.856E+013  hours   (7.734E+011 days)
    Half-Life from Model Lake : 2.025E+014  hours   (8.437E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       3.98e-008       1.03         1000       
   Water     20.5            1.44e+003    1000       
   Soil      79.4            2.88e+003    1000       
   Sediment  0.0957          1.3e+004     0          
     Persistence Time: 2.02e+003 hr




                    

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