ChemSpider 2D Image | L-LYSYL-N~5~-[(Z)-(2,2-DIHYDROXYHYDRAZINO)(IMINO)METHYL]-L-ORNITHINAMIDE | C12H28N8O4

L-LYSYL-N5-[(Z)-(2,2-DIHYDROXYHYDRAZINO)(IMINO)METHYL]-L-ORNITHINAMIDE

  • Molecular FormulaC12H28N8O4
  • Average mass348.402 Da
  • Monoisotopic mass348.223358 Da
  • ChemSpider ID4450334

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

D-Lysyl-(E)-N5-[amino(2,2-dihydroxyhydrazino)methylen]-D-ornithinamid [German] [ACD/IUPAC Name]
D-Lysyl-(E)-N5-[amino(2,2-dihydroxyhydrazino)methylene]-D-ornithinamide [ACD/IUPAC Name]
D-Lysyl-(E)-N5-[amino(2,2-dihydroxyhydrazino)méthylène]-D-ornithinamide [French] [ACD/IUPAC Name]
D-Ornithinamide, D-lysyl-N5-[amino(2,2-dihydroxyhydrazinyl)methylene]-, (E)- [ACD/Index Name]
L-LYSYL-N5-[(Z)-(2,2-DIHYDROXYHYDRAZINO)(IMINO)METHYL]-L-ORNITHINAMIDE
D-LYSINE-D-NITROARGININE AMIDE
DP2

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: 1.642
Molar Refractivity: 82.0±0.5 cm3
#H bond acceptors: 12
#H bond donors: 12
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: -2.72
ACD/LogD (pH 5.5): -8.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 218 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 72.5±7.0 dyne/cm
Molar Volume: 227.0±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) =  -4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  704.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.17E-021  (Modified Grain method)
    Subcooled liquid VP: 1.21E-017 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):  1e+006
       log Kow used: -4.43 (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
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-033  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.745E-027 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.43  (KowWin est)
  Log Kaw used:  -31.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3096
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3697  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8425  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1330
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0949
 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):  1.61E-015 Pa (1.21E-017 mm Hg)
  Log Koa (Koawin est  ): 26.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E+009 
       Octanol/air (Koa) model:  1.06E+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 = 182.5141 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.703 Hrs
   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    :  2.366E+004
      Log Koc:  4.374 

 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: -4.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-033 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.179E+029  hours   (2.158E+028 days)
    Half-Life from Model Lake :  5.65E+030  hours   (2.354E+029 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       5.17e-015       1.41         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

Click to predict properties on the Chemicalize site


Advertisement