ChemSpider 2D Image | L-Aminopterin | C19H20N8O5

L-Aminopterin

  • Molecular FormulaC19H20N8O5
  • Average mass440.413 Da
  • Monoisotopic mass440.155670 Da
  • ChemSpider ID148126

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

L-Aminopterin
(2S)-2-[(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid
(S)-2-{4-[(2,4-Diaminopteridin-6-yl)methylamino]benzamido}pentanedioic acid
4-Aminofolic acid
4-AMINO-PGA
4-aminopteroylglutamic acid
4-Aminopteroyl-L-glutamic acid
54-62-6 [RN]
Acide N-(4-{[(2,4-diamino-6-ptéridinyl)méthyl]amino}benzoyl)glutamique [French] [ACD/IUPAC Name]
Acide N-(4-{[(2,4-diamino-6-ptéridinyl)méthyl]amino}benzoyl)-L-glutamique [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

JYB41CTM2Q [DBID]
AIDS007009 [DBID]
AIDS-007009 [DBID]
CHEBI:22526 [DBID]
ENT-26079 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.762
    Molar Refractivity: 114.3±0.3 cm3
    #H bond acceptors: 13
    #H bond donors: 8
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 2
    ACD/LogP: -1.21
    ACD/LogD (pH 5.5): -4.31
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -5.60
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 219 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 103.3±3.0 dyne/cm
    Molar Volume: 277.2±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) =  -1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  782.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  344.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-019  (Modified Grain method)
    Subcooled liquid VP: 9.97E-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):  3034
       log Kow used: -1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1626.2 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 :   7.52E-033  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.374E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.82  (KowWin est)
  Log Kaw used:  -30.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.692
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1922
   Biowin2 (Non-Linear Model)     :   0.0068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4960  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8637  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5487
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7901
 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):  1.33E-013 Pa (9.97E-016 mm Hg)
  Log Koa (Koawin est  ): 28.692
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.26E+007 
       Octanol/air (Koa) model:  1.21E+016 
   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 = 221.0979 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.581 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    :  647.4
      Log Koc:  2.811 

 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: -1.82 (estimated)

 Volatilization from Water:
    Henry LC:  7.52E-033 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.634E+029  hours   (6.808E+027 days)
    Half-Life from Model Lake : 1.782E+030  hours   (7.427E+028 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.87e-016       1.16         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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