ChemSpider 2D Image | 10-EDAAM | C22H25N7O5

10-EDAAM

  • Molecular FormulaC22H25N7O5
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5293128

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

10-EDAAM
10-ethyl-10-deazaaminopterin
80576-83-6 [RN]
Acide N-{4-[1-(2,4-diamino-6-ptéridinyl)-2-butanyl]benzoyl}-L-glutamique [French] [ACD/IUPAC Name]
Edatrexate
JT4X6Z1HRR
L-Glutamic acid, N-(4-(1-((2,4-diamino-6-pteridinyl)methyl)propyl)benzoyl)-
L-Glutamic acid, N-[4-[1-[(2,4-diamino-6-pteridinyl)methyl]propyl]benzoyl]- [ACD/Index Name]
N-(p-(1-((2,4-Diamino-6-pteridinyl)methyl)propyl)benzoyl)-L-glutamic acid
N-[4-[1-[(2,4-Diamino-6-pteridinyl)methyl]propyl]benzoyl]-L-glutamic acid
More...

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

6471 [DBID]
CGP 30694 [DBID]
CGP-30694 [DBID]
  • Miscellaneous

    • Bio Activity:

      XC50_3D7 (uM) (Plasmodium Falciparum, Malaria): 0.036711159 GlaxoSmithKline Malaria Set

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  788.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  347.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-019  (Modified Grain method)
    Subcooled liquid VP: 6.78E-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):  243.3
       log Kow used: 0.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.84 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 :   2.50E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.615E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.79  (KowWin est)
  Log Kaw used:  -26.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5224
   Biowin2 (Non-Linear Model)     :   0.0901
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4215  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7960  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4314
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7616
 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):  9.04E-014 Pa (6.78E-016 mm Hg)
  Log Koa (Koawin est  ): 27.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.32E+007 
       Octanol/air (Koa) model:  1.48E+015 
   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 = 183.1420 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.701 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.647E+004
      Log Koc:  4.217 

 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: 0.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.064E+025  hours   (2.11E+024 days)
    Half-Life from Model Lake : 5.524E+026  hours   (2.302E+025 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.36e-012       1.4          1000       
   Water     42.6            900          1000       
   Soil      57.3            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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