ChemSpider 2D Image | Methyl ornithinate | C6H14N2O2

Methyl ornithinate

  • Molecular FormulaC6H14N2O2
  • Average mass146.188 Da
  • Monoisotopic mass146.105530 Da
  • ChemSpider ID3581779

More details:






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

Methyl ornithinate [ACD/IUPAC Name]
Methylornithinat [German] [ACD/IUPAC Name]
Ornithinate de méthyle [French] [ACD/IUPAC Name]
Ornithine, methyl ester [ACD/Index Name]
(S)-Methyl 2,5-diaminopentanoate
2,5-Diamino-pentanoic acid methyl ester
40216-82-8 [RN]
81084-75-5 [RN]
AC1N94D5
AGN-PC-0O47SF
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 226.4±25.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 46.3±3.0 kJ/mol
    Flash Point: 89.8±19.5 °C
    Index of Refraction: 1.469
    Molar Refractivity: 38.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -0.77
    ACD/LogD (pH 5.5): -4.86
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.66
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 78 Å2
    Polarizability: 15.3±0.5 10-24cm3
    Surface Tension: 40.9±3.0 dyne/cm
    Molar Volume: 138.8±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) =  -1.17
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  224.08  (Adapted Stein & Brown method)
        Melting Pt (deg C):  37.47  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.0767  (Modified Grain method)
        Subcooled liquid VP: 0.0994 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: -1.17 (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 :   8.66E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.475E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -1.17  (KowWin est)
      Log Kaw used:  -8.451  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.281
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1598
       Biowin2 (Non-Linear Model)     :   0.9993
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.0652  (weeks       )
       Biowin4 (Primary Survey Model) :   3.9523  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7855
       Biowin6 (MITI Non-Linear Model):   0.8007
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.1951
     Ready Biodegradability Prediction:   YES
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  13.3 Pa (0.0994 mm Hg)
      Log Koa (Koawin est  ): 7.281
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.26E-007 
           Octanol/air (Koa) model:  4.69E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  8.18E-006 
           Mackay model           :  1.81E-005 
           Octanol/air (Koa) model:  0.000375 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  62.6071 E-12 cm3/molecule-sec
          Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.050 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1.31E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  37.61
          Log Koc:  1.575 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.735E-003  L/mol-sec
      Kb Half-Life at pH 8:      12.656  years  
      Kb Half-Life at pH 7:     126.559  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: -1.17 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.66E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 8.174E+006  hours   (3.406E+005 days)
        Half-Life from Model Lake : 8.918E+007  hours   (3.716E+006 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       0.00203         4.1          1000       
       Water     39              360          1000       
       Soil      60.9            720          1000       
       Sediment  0.0714          3.24e+003    0          
         Persistence Time: 578 hr
    
    
    
    
                        

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