ChemSpider 2D Image | Boc-L-Orn-OH | C10H20N2O4

Boc-L-Orn-OH

  • Molecular FormulaC10H20N2O4
  • Average mass232.277 Da
  • Monoisotopic mass232.142303 Da
  • ChemSpider ID5361514

  • defined stereocentres - 1 of 1 defined stereocentres

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(2S)-2-AMINO-5-[(TERT-BUTOXYCARBONYL)AMINO]PENTANOIC ACID
(2S)-2-Ammonio-5-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)pentanoat [German] [ACD/IUPAC Name]
(2S)-2-Ammonio-5-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)pentanoate [ACD/IUPAC Name]
(2S)-2-Ammonio-5-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)pentanoate [French] [ACD/IUPAC Name]
13650-49-2 [RN]
1-Butanaminium, 1-carboxy-4-[[(1,1-dimethylethoxy)carbonyl]amino]-, inner salt, (1S)- [ACD/Index Name]
Boc-L-Orn-OH
MFCD00037219 [MDL number]
N-δ-BOC-L-ORNITHINE
Nω-Boc-ornithine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01640080 [DBID]

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

Density:
Boiling Point: 401.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 71.6±6.0 kJ/mol
Flash Point: 196.6±27.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.82
ACD/LogD (pH 5.5): -1.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 106 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-009  (Modified Grain method)
    Subcooled liquid VP: 1.93E-006 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):  246.3
       log Kow used: -1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19405 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.26E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.283E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.52  (KowWin est)
  Log Kaw used:  -12.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7591
   Biowin2 (Non-Linear Model)     :   0.6791
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8161  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9817  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3585
   Biowin6 (MITI Non-Linear Model):   0.2201
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5393
 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):  0.000257 Pa (1.93E-006 mm Hg)
  Log Koa (Koawin est  ): 11.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0117 
       Octanol/air (Koa) model:  0.025 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.296 
       Mackay model           :  0.483 
       Octanol/air (Koa) model:  0.667 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.8078 E-12 cm3/molecule-sec
      Half-Life =     0.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.431 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.389 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.45
      Log Koc:  1.439 

 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: -1.52 (estimated)

 Volatilization from Water:
    Henry LC:  7.26E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.229E+011  hours   (5.121E+009 days)
    Half-Life from Model Lake : 1.341E+012  hours   (5.587E+010 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       3.45e-007       4.86         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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