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Search term: MF = 'C_{22}H_{24}N_{2}O_{6}'
ChemSpider 2D Image | Boc-D-Asn(Xan)-OH | C22H24N2O6

Boc-D-Asn(Xan)-OH

  • Molecular FormulaC22H24N2O6
  • Average mass412.436 Da
  • Monoisotopic mass412.163422 Da
  • ChemSpider ID5381704

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

200192-48-9 [RN]
Boc-D-Asn(Xan)-OH
D-Asparagine, N2-[(1,1-dimethylethoxy)carbonyl]-N-9H-xanthen-9-yl- [ACD/Index Name]
N2-{[(2-Methyl-2-propanyl)oxy]carbonyl}-N-9H-xanthen-9-yl-D-asparagin [German] [ACD/IUPAC Name]
N2-{[(2-Methyl-2-propanyl)oxy]carbonyl}-N-9H-xanthen-9-yl-D-asparagine [ACD/IUPAC Name]
N2-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-N-9H-xanthén-9-yl-D-asparagine [French] [ACD/IUPAC Name]
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(9H-xanthen-9-ylamino)butanoic acid
(R)-4-((9H-Xanthen-9-yl)amino)-2-((tert-butoxycarbonyl)amino)-4-oxobutanoic acid
[200192-48-9] [RN]
65420-40-8 [RN]
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 650.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 100.8±3.0 kJ/mol
    Flash Point: 347.3±31.5 °C
    Index of Refraction: 1.614
    Molar Refractivity: 108.3±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.14
    ACD/LogD (pH 5.5): 1.83
    ACD/BCF (pH 5.5): 4.33
    ACD/KOC (pH 5.5): 24.01
    ACD/LogD (pH 7.4): 0.41
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 114 Å2
    Polarizability: 43.0±0.5 10-24cm3
    Surface Tension: 60.6±5.0 dyne/cm
    Molar Volume: 310.7±5.0 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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-013  (Modified Grain method)
    Subcooled liquid VP: 7.99E-011 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):  0.4521
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.664 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.677E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -15.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8616
   Biowin2 (Non-Linear Model)     :   0.8830
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2812  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9610  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0682
   Biowin6 (MITI Non-Linear Model):   0.0264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8102
 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):  1.07E-008 Pa (7.99E-011 mm Hg)
  Log Koa (Koawin est  ): 18.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  282 
       Octanol/air (Koa) model:  5.52E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.4383 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.772 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.016E+004
      Log Koc:  4.304 

 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: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.679E+013  hours   (3.616E+012 days)
    Half-Life from Model Lake : 9.468E+014  hours   (3.945E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       2.05e-006       3.54         1000       
   Water     12.5            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.356           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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