ChemSpider 2D Image | N~5~-(Diaminomethylene)-N~2~-({[5-(6-oxo-3,6-dihydro-9H-purin-9-yl)pentyl]oxy}carbonyl)ornithine | C17H26N8O5

N5-(Diaminomethylene)-N2-({[5-(6-oxo-3,6-dihydro-9H-purin-9-yl)pentyl]oxy}carbonyl)ornithine

  • Molecular FormulaC17H26N8O5
  • Average mass422.439 Da
  • Monoisotopic mass422.202606 Da
  • ChemSpider ID7978150

More details:

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

N5-(Diaminomethylen)-N2-({[5-(6-oxo-3,6-dihydro-9H-purin-9-yl)pentyl]oxy}carbonyl)ornithin [German] [ACD/IUPAC Name]
N5-(Diaminomethylene)-N2-({[5-(6-oxo-3,6-dihydro-9H-purin-9-yl)pentyl]oxy}carbonyl)ornithine [ACD/IUPAC Name]
N5-(Diaminométhylène)-N2-({[5-(6-oxo-3,6-dihydro-9H-purin-9-yl)pentyl]oxy}carbonyl)ornithine [French] [ACD/IUPAC Name]
Ornithine, N5-(diaminomethylene)-N2-[[[5-(3,6-dihydro-6-oxo-9H-purin-9-yl)pentyl]oxy]carbonyl]- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.685
Molar Refractivity: 103.6±0.5 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: -1.02
ACD/LogD (pH 5.5): -3.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 199 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 70.6±7.0 dyne/cm
Molar Volume: 272.6±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) =  -2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  705.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.76E-017  (Modified Grain method)
    Subcooled liquid VP: 1.17E-013 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):  7.32e+004
       log Kow used: -2.85 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.893E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.85  (KowWin est)
  Log Kaw used:  -22.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.142
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6987
   Biowin2 (Non-Linear Model)     :   0.2079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5835  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8174  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0374
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1438
 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):  1.56E-011 Pa (1.17E-013 mm Hg)
  Log Koa (Koawin est  ): 20.142
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E+005 
       Octanol/air (Koa) model:  3.4E+007 
   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 = 192.4646 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.667 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 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    :  1.917E+004
      Log Koc:  4.283 

 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: -2.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.833E+021  hours   (2.014E+020 days)
    Half-Life from Model Lake : 5.272E+022  hours   (2.197E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       6.34e-011       1.32         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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