ChemSpider 2D Image | N~2~-(4-{[(2,4-Diamino-6-pteridinyl)methyl](methyl)amino}benzoyl)-L-lysine | C21H27N9O3

N2-(4-{[(2,4-Diamino-6-pteridinyl)methyl](methyl)amino}benzoyl)-L-lysine

  • Molecular FormulaC21H27N9O3
  • Average mass453.498 Da
  • Monoisotopic mass453.223694 Da
  • ChemSpider ID117732

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

L-Lysine, N2-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]- [ACD/Index Name]
N2-(4-{[(2,4-Diamino-6-pteridinyl)methyl](methyl)amino}benzoyl)-L-lysin [German] [ACD/IUPAC Name]
N2-(4-{[(2,4-Diamino-6-pteridinyl)methyl](methyl)amino}benzoyl)-L-lysine [ACD/IUPAC Name]
N2-(4-{[(2,4-Diamino-6-ptéridinyl)méthyl](méthyl)amino}benzoyl)-L-lysine [French] [ACD/IUPAC Name]
(2S)-6-AMINO-2-[(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL](METHYL)AMINO}PHENYL)FORMAMIDO]HEXANOIC ACID
(2S)-6-amino-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]hexanoic acid
(S)-6-Amino-2-(4-(((2,4-diaminopteridin-6-yl)methyl)(methyl)amino)benzamido)hexanoic acid
80407-56-3 [RN]
ADMPL
L-Lysine, N2-(4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.710
Molar Refractivity: 125.6±0.3 cm3
#H bond acceptors: 12
#H bond donors: 8
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 0.16
ACD/LogD (pH 5.5): -3.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 199 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 84.4±3.0 dyne/cm
Molar Volume: 321.3±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) =  -0.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  788.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-019  (Modified Grain method)
    Subcooled liquid VP: 6.72E-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):  162.8
       log Kow used: -0.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4118.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.76E-030  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.912E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.43  (KowWin est)
  Log Kaw used:  -27.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.383
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2956
   Biowin2 (Non-Linear Model)     :   0.0065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0071  (months      )
   Biowin4 (Primary Survey Model) :   3.3230  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5634
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6242
 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):  8.96E-014 Pa (6.72E-016 mm Hg)
  Log Koa (Koawin est  ): 27.383
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35E+007 
       Octanol/air (Koa) model:  5.93E+014 
   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 = 350.2026 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.990 Min
   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    :  720.8
      Log Koc:  2.858 

 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: -0.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.76E-030 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.316E+026  hours   (1.382E+025 days)
    Half-Life from Model Lake : 3.617E+027  hours   (1.507E+026 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       1.83e-013       0.733        1000       
   Water     49.2            1.44e+003    1000       
   Soil      50.7            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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