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


More details:






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

446022-33-9 [RN]
8362
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
(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

AG2037 [DBID]

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

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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