ChemSpider 2D Image | Pelitrexol | C20H25N5O6S

Pelitrexol

  • Molecular FormulaC20H25N5O6S
  • Average mass463.507 Da
  • Monoisotopic mass463.152557 Da
  • ChemSpider ID4953371
  • defined stereocentres - 2 of 2 defined stereocentres


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

446022-33-9 [RN]
Acide N-[(5-{2-[(6S)-2-amino-4-oxo-1,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl]éthyl}-4-méthyl-2-thiényl)carbonyl]-L-glutamique [French] [ACD/IUPAC Name]
DHT6E8M4KP
L-Glutamic acid, N-[[5-[2-[(6S)-2-amino-3,4,5,6,7,8-hexahydro-4-oxopyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methyl-2-thienyl]carbonyl]- [ACD/Index Name]
N-[(5-{2-[(6S)-2-Amino-4-oxo-1,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl]ethyl}-4-methyl-2-thienyl)carbonyl]-L-glutamic acid [ACD/IUPAC Name]
N-[(5-{2-[(6S)-2-Amino-4-oxo-1,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl]ethyl}-4-methyl-2-thienyl)carbonyl]-L-glutaminsäure [German] [ACD/IUPAC Name]
Pelitrexol [USAN]
(2S)-2-(((5-(2-((6S)-2-Amino-4-oxo-1,4,5,6,7,8-hexahydropyrido(2,3-d)pyrimidin-6-yl)ethyl)-4-methylthiophen-2-yl)carbonyl)amino)pentanedioic acid
(2S)-2-[[5-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophene-2-carbonyl]amino]pentanedioic acid
(S)-2-(5-(2-((S)-2-imino-4-oxo-1,2,3,4,5,6,7,8-octahydropyrido[2,3-d]pyrimidin-6-yl)ethyl)-4-methylthiophene-2-carboxamido)pentanedioic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8362 [DBID]
AG2037 [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: 1.743
    Molar Refractivity: 113.9±0.5 cm3
    #H bond acceptors: 11
    #H bond donors: 7
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 2
    ACD/LogP: -0.58
    ACD/LogD (pH 5.5): -3.33
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.74
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 211 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 73.4±7.0 dyne/cm
    Molar Volume: 281.7±7.0 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) =  -0.21
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  885.22  (Adapted Stein & Brown method)
        Melting Pt (deg C):  349.84  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.84E-022  (Modified Grain method)
        Subcooled liquid VP: 1.45E-018 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):  90.69
           log Kow used: -0.21 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines-acid
           Thiophenes-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.98E-027  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.910E-024 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.21  (KowWin est)
      Log Kaw used:  -25.092  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  24.882
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1456
       Biowin2 (Non-Linear Model)     :   0.9351
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7246  (weeks-months)
       Biowin4 (Primary Survey Model) :   4.0618  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0011
       Biowin6 (MITI Non-Linear Model):   0.0021
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0584
     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):  1.93E-016 Pa (1.45E-018 mm Hg)
      Log Koa (Koawin est  ): 24.882
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.55E+010 
           Octanol/air (Koa) model:  1.87E+012 
       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 = 207.9290 E-12 cm3/molecule-sec
          Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.617 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
          Half-Life =     1.007 Days (at 7E11 mol/cm3)
          Half-Life =     24.179 Hrs
       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    :  9.417E+004
          Log Koc:  4.974 
    
     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: -0.21 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.98E-027 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.366E+023  hours   (2.653E+022 days)
        Half-Life from Model Lake : 6.945E+024  hours   (2.894E+023 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       5.36e-008       1.17         1000       
       Water     46              900          1000       
       Soil      53.9            1.8e+003     1000       
       Sediment  0.0889          8.1e+003     0          
         Persistence Time: 978 hr
    
    
    
    
                        

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