ChemSpider 2D Image | Benzyl (E)-N~5~-[amino(nitroamino)methylene]ornithinate | C13H19N5O4

Benzyl (E)-N5-[amino(nitroamino)methylene]ornithinate

  • Molecular FormulaC13H19N5O4
  • Average mass309.321 Da
  • Monoisotopic mass309.143707 Da
  • ChemSpider ID2887200

More details:

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

(E)-N5-[Amino(nitroamino)méthylène]ornithinate de benzyle [French] [ACD/IUPAC Name]
Benzyl (E)-N5-[amino(nitroamino)methylene]ornithinate [ACD/IUPAC Name]
Benzyl-(E)-N5-[amino(nitroamino)methylen]ornithinat [German] [ACD/IUPAC Name]
Ornithine, N5-[amino(nitroamino)methylene]-, phenylmethyl ester, (E)- [ACD/Index Name]
7672-27-7 [RN]
benzyl 2-amino-5-[[amino(nitramido)methylidene]amino]pentanoate
BENZYL 2-AMINO-5-{[AMINO(NITROAMINO)METHYLIDENE]AMINO}PENTANOATE
H-Arg(NO2)-Obzl
MFCD00270615 [MDL number]
phenylmethyl 2-amino-5-{[imino(nitroamino)methyl]amino}pentanoate

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

N2644_SIGMA [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 484.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 246.5±31.5 °C
Index of Refraction: 1.606
Molar Refractivity: 77.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 1.20
ACD/LogD (pH 5.5): -1.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.10
ACD/LogD (pH 7.4): 0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.18
Polar Surface Area: 149 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 59.2±7.0 dyne/cm
Molar Volume: 225.5±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) =  0.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-008  (Modified Grain method)
    Subcooled liquid VP: 8.98E-007 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):  1.075e+004
       log Kow used: 0.00 (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
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.10E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.383E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.00  (KowWin est)
  Log Kaw used:  -15.429  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.429
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0564
   Biowin2 (Non-Linear Model)     :   0.9963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7023  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6786  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2519
   Biowin6 (MITI Non-Linear Model):   0.0706
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8310
 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):  0.00012 Pa (8.98E-007 mm Hg)
  Log Koa (Koawin est  ): 15.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0251 
       Octanol/air (Koa) model:  659 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.475 
       Mackay model           :  0.667 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.1938 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.168 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.571 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7689
      Log Koc:  3.886 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.489E-003  L/mol-sec
  Kb Half-Life at pH 8:       4.001  years  
  Kb Half-Life at pH 7:      40.012  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.00 (estimated)

 Volatilization from Water:
    Henry LC:  9.1E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.132E+014  hours   (4.715E+012 days)
    Half-Life from Model Lake : 1.234E+015  hours   (5.144E+013 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       2.82e-010       4.34         1000       
   Water     45.8            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 982 hr

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