ChemSpider 2D Image | N-(4-{[(2,4-Diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl](2-propyn-1-yl)amino}benzoyl)-L-glutamic acid | C24H25N7O5

N-(4-{[(2,4-Diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl](2-propyn-1-yl)amino}benzoyl)-L-glutamic acid

  • Molecular FormulaC24H25N7O5
  • Average mass491.499 Da
  • Monoisotopic mass491.191711 Da
  • ChemSpider ID116507

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Acide N-(4-{[(2,4-diamino-5-méthylpyrido[2,3-d]pyrimidin-6-yl)méthyl](2-propyn-1-yl)amino}benzoyl)-L-glutamique [French] [ACD/IUPAC Name]
L-Glutamic acid, N-[4-[[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-2-propyn-1-ylamino]benzoyl]- [ACD/Index Name]
N-(4-{[(2,4-Diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl](2-propin-1-yl)amino}benzoyl)-L-glutaminsäure [German] [ACD/IUPAC Name]
N-(4-{[(2,4-Diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl](2-propyn-1-yl)amino}benzoyl)-L-glutamic acid [ACD/IUPAC Name]
10-Pmdap
10-Propargyl-5-methyl-5-deazaaminopterin analog of folic acid
135423-85-7 [RN]
L-Glutamic acid, N-(4-(((2,4-diamino-5-methylpyrido(2,3-d)pyrimidin-6-yl)methyl)-2-propynylamino)benzoyl)-

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.722
Molar Refractivity: 132.8±0.3 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 0.28
ACD/LogD (pH 5.5): -3.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 198 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 88.4±3.0 dyne/cm
Molar Volume: 335.5±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) =  0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  816.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-020  (Modified Grain method)
    Subcooled liquid VP: 1.12E-016 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):  299.6
       log Kow used: 0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.713 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.96E-032  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.727E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.51  (KowWin est)
  Log Kaw used:  -29.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  29.946
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2510
   Biowin2 (Non-Linear Model)     :   0.0043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1884  (months      )
   Biowin4 (Primary Survey Model) :   3.5419  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5369
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9329
 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):  1.49E-014 Pa (1.12E-016 mm Hg)
  Log Koa (Koawin est  ): 29.946
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E+008 
       Octanol/air (Koa) model:  2.17E+017 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 374.2586 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.577 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.463E+004
      Log Koc:  4.650 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.51 (estimated)

 Volatilization from Water:
    Henry LC:  8.96E-032 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.449E+028  hours   (6.036E+026 days)
    Half-Life from Model Lake :  1.58E+029  hours   (6.585E+027 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.54e-014       0.686        1000       
   Water     47.2            1.44e+003    1000       
   Soil      52.7            2.88e+003    1000       
   Sediment  0.0948          1.3e+004     0          
     Persistence Time: 1.21e+003 hr

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