ChemSpider 2D Image | (R)-5-Amino-3-((tert-butoxycarbonyl)amino)-5-oxopentanoic acid | C10H18N2O5

(R)-5-Amino-3-((tert-butoxycarbonyl)amino)-5-oxopentanoic acid

  • Molecular FormulaC10H18N2O5
  • Average mass246.260 Da
  • Monoisotopic mass246.121567 Da
  • ChemSpider ID5513897

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3R)-5-Amino-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-5-oxopentanoic acid [ACD/IUPAC Name]
(3R)-5-Amino-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-5-oxopentansäure [German] [ACD/IUPAC Name]
(R)-5-Amino-3-((tert-butoxycarbonyl)amino)-5-oxopentanoic acid
1263377-30-5 [RN]
Acide (3R)-5-amino-3-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)-5-oxopentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 5-amino-3-[[(1,1-dimethylethoxy)carbonyl]amino]-5-oxo-, (3R)- [ACD/Index Name]
(R)-3-tert-Butoxycarbonylamino-4-carbamoyl-butyricacid
Boc-D-β-homoasparagine
MFCD08276228

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 506.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.8 mmHg at 25°C
    Enthalpy of Vaporization: 85.0±6.0 kJ/mol
    Flash Point: 260.3±28.7 °C
    Index of Refraction: 1.495
    Molar Refractivity: 58.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 0.06
    ACD/LogD (pH 5.5): -1.28
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.13
    ACD/LogD (pH 7.4): -3.04
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 119 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 48.0±3.0 dyne/cm
    Molar Volume: 201.7±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) =  -0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.38E-008  (Modified Grain method)
    Subcooled liquid VP: 2.97E-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):  3337
       log Kow used: -0.51 (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:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.41E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.137E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.51  (KowWin est)
  Log Kaw used:  -13.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8088
   Biowin2 (Non-Linear Model)     :   0.8940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7065  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1236  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3608
   Biowin6 (MITI Non-Linear Model):   0.2834
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2318
 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):  0.000396 Pa (2.97E-006 mm Hg)
  Log Koa (Koawin est  ): 13.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00758 
       Octanol/air (Koa) model:  2.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.215 
       Mackay model           :  0.377 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.2414 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.662 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.296 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.51 (estimated)

 Volatilization from Water:
    Henry LC:  6.41E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.433E+012  hours   (5.972E+010 days)
    Half-Life from Model Lake : 1.564E+013  hours   (6.515E+011 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       1.22e-008       3.32         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr

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