ChemSpider 2D Image | Methyl N~2~-benzoyl-N~5~-carbamoyl-L-ornithinate | C14H19N3O4

Methyl N2-benzoyl-N5-carbamoyl-L-ornithinate

  • Molecular FormulaC14H19N3O4
  • Average mass293.318 Da
  • Monoisotopic mass293.137543 Da
  • ChemSpider ID77304

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

L-Ornithine, N5-(aminocarbonyl)-N2-benzoyl-, methyl ester [ACD/Index Name]
Methyl N2-benzoyl-N5-carbamoyl-L-ornithinate [ACD/IUPAC Name]
Methyl-N2-benzoyl-N5-carbamoyl-L-ornithinat [German] [ACD/IUPAC Name]
N2-Benzoyl-N5-carbamoyl-L-ornithinate de méthyle [French] [ACD/IUPAC Name]
N5-(Aminocarbonyl)-N2-benzoyl-L-ornithine methyl ester
(S)-Methyl 2-benzamido-5-ureidopentanoate
[14325-36-1] [RN]
BENZOYL-L-CITRULLINE METHYL ESTER
BZ-CIT-OME
Bzo-Cit-OMe
More...

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

ZINC02575532 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 533.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.9±3.0 kJ/mol
    Flash Point: 276.1±30.1 °C
    Index of Refraction: 1.545
    Molar Refractivity: 76.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 0.32
    ACD/LogD (pH 5.5): 0.12
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 27.60
    ACD/LogD (pH 7.4): 0.12
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 27.60
    Polar Surface Area: 111 Å2
    Polarizability: 30.4±0.5 10-24cm3
    Surface Tension: 49.7±3.0 dyne/cm
    Molar Volume: 242.3±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) =  0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.08E-010  (Modified Grain method)
    Subcooled liquid VP: 3.76E-008 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):  424.5
       log Kow used: 0.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28347 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.88E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.710E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.22  (KowWin est)
  Log Kaw used:  -15.619  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.839
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1203
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6590  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8638  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4489
   Biowin6 (MITI Non-Linear Model):   0.3097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0136
 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):  5.01E-006 Pa (3.76E-008 mm Hg)
  Log Koa (Koawin est  ): 15.839
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.598 
       Octanol/air (Koa) model:  1.69E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.0642 E-12 cm3/molecule-sec
      Half-Life =     0.533 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.397 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  191.8
      Log Koc:  2.283 

 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: 0.22 (estimated)

 Volatilization from Water:
    Henry LC:  5.88E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.705E+014  hours   (7.106E+012 days)
    Half-Life from Model Lake :  1.86E+015  hours   (7.752E+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       2.73e-009       12.8         1000       
   Water     45.3            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 987 hr

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