ChemSpider 2D Image | N~5~-(Diaminomethylene)-N~2~-[({5-[6-(dimethylamino)-9H-purin-9-yl]pentyl}oxy)carbonyl]-L-ornithine | C19H31N9O4

N5-(Diaminomethylene)-N2-[({5-[6-(dimethylamino)-9H-purin-9-yl]pentyl}oxy)carbonyl]-L-ornithine

  • Molecular FormulaC19H31N9O4
  • Average mass449.507 Da
  • Monoisotopic mass449.249908 Da
  • ChemSpider ID8130956

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-5-{[amino(iminio)methyl]amino}-2-{[({5-[6-(dimethylamino)-9H-purin-9-yl]pentyl}oxy)carbonyl]amino}pentanoate
L-Ornithine, N5-(diaminomethylene)-N2-[[[5-[6-(dimethylamino)-9H-purin-9-yl]pentyl]oxy]carbonyl]- [ACD/Index Name]
N5-(Diaminomethylen)-N2-[({5-[6-(dimethylamino)-9H-purin-9-yl]pentyl}oxy)carbonyl]-L-ornithin [German] [ACD/IUPAC Name]
N5-(Diaminomethylene)-N2-[({5-[6-(dimethylamino)-9H-purin-9-yl]pentyl}oxy)carbonyl]-L-ornithine [ACD/IUPAC Name]
N5-(Diaminométhylène)-N2-[({5-[6-(diméthylamino)-9H-purin-9-yl]pentyl}oxy)carbonyl]-L-ornithine [French] [ACD/IUPAC Name]
Nα-[[5-6-(N,N-Dimethylamino)purin-9-yl]pentoxy]carbonyl]-D-arginine (BCH 1393)

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: 1.651
Molar Refractivity: 115.6±0.5 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 0.40
ACD/LogD (pH 5.5): -1.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 187 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 60.0±7.0 dyne/cm
Molar Volume: 316.5±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) =  0.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  665.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-015  (Modified Grain method)
    Subcooled liquid VP: 1.37E-012 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):  864.1
       log Kow used: 0.74 (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
       Esters-acid
       Surfactants-anionic-acid
       Imidazoles-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.97E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.068E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.74  (KowWin est)
  Log Kaw used:  -26.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4805
   Biowin2 (Non-Linear Model)     :   0.0190
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2689  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4904  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2104
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3599
 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):  1.83E-010 Pa (1.37E-012 mm Hg)
  Log Koa (Koawin est  ): 27.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E+004 
       Octanol/air (Koa) model:  5.52E+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 = 276.0492 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.898 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    :  2670
      Log Koc:  3.427 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.74 (estimated)

 Volatilization from Water:
    Henry LC:  5.97E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.079E+025  hours   (8.664E+023 days)
    Half-Life from Model Lake : 2.268E+026  hours   (9.451E+024 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.1e-015        0.93         1000       
   Water     43              900          1000       
   Soil      56.9            1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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