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Search term: OGSBUKJUDHAQEA (Found by InChIKey (skeleton match))

ChemSpider 2D Image | 2-({4-[1-(2,4-Diammoniopteridin-5-ium-6-yl)-4-pentyn-2-yl]benzoyl}amino)pentanedioate | C23H24N7O5

2-({4-[1-(2,4-Diammoniopteridin-5-ium-6-yl)-4-pentyn-2-yl]benzoyl}amino)pentanedioate

  • Molecular FormulaC23H24N7O5
  • Average mass478.480 Da
  • Monoisotopic mass478.183350 Da
  • ChemSpider ID21235569
  • Charge - Charge


More details:






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

2-({4-[1-(2,4-Diammoniopteridin-5-ium-6-yl)-4-pentin-2-yl]benzoyl}amino)pentandioat [German] [ACD/IUPAC Name]
2-({4-[1-(2,4-Diammoniopteridin-5-ium-6-yl)-4-pentyn-2-yl]benzoyl}amino)pentanedioate [ACD/IUPAC Name]
2-({4-[1-(2,4-Diammonioptéridin-5-ium-6-yl)-4-pentyn-2-yl]benzoyl}amino)pentanedioate [French] [ACD/IUPAC Name]
Glutamic acid, N-[4-[1-[(4-amino-2,3-dihydro-2-imino-6-pteridinyl)methyl]-3-butyn-1-yl]benzoyl]-, bis(inner salt), conjugate acid [ACD/Index Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: -2.61
ACD/LogD (pH 5.5): -4.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 213 Å2
Polarizability:
Surface Tension:
Molar Volume:

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  816.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-020  (Modified Grain method)
    Subcooled liquid VP: 1.15E-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):  2.56
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  133 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.89E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.522E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -25.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.648
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0843
   Biowin2 (Non-Linear Model)     :   0.8691
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7686  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1102  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0036
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3335
 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):  1.53E-014 Pa (1.15E-016 mm Hg)
  Log Koa (Koawin est  ): 28.648
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E+008 
       Octanol/air (Koa) model:  1.09E+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 = 143.0123 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.897 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.178000 E-17 cm3/molecule-sec
      Half-Life =     6.438 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    :  1.097E+006
      Log Koc:  6.040 

 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: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  5.89E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.172E+024  hours   (9.05E+022 days)
    Half-Life from Model Lake :  2.37E+025  hours   (9.873E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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-010       1.77         1000       
   Water     16.8            360          1000       
   Soil      82.9            720          1000       
   Sediment  0.297           3.24e+003    0          
     Persistence Time: 775 hr




                    

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