ChemSpider 2D Image | Boc-3-Hydroxy-1-adamantyl-L-glycine | C17H27NO5

Boc-3-Hydroxy-1-adamantyl-L-glycine

  • Molecular FormulaC17H27NO5
  • Average mass325.400 Da
  • Monoisotopic mass325.188934 Da
  • ChemSpider ID9898559
  • defined stereocentres - 1 of 5 defined stereocentres


More details:






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

(2S)-(3-Hydroxyadamantan-1-yl)({[(2-methyl-2-propanyl)oxy]carbonyl}amino)acetic acid [ACD/IUPAC Name]
(2S)-(3-Hydroxyadamantan-1-yl)({[(2-methyl-2-propanyl)oxy]carbonyl}amino)essigsäure [German] [ACD/IUPAC Name]
(αS)-α[[(1,1-Dimethylethoxy)carbonyl]amino]-3-hydroxytricyclo[3.3.1.13,7]decane-1-acetic acid
361442-00-4 [RN]
Acide (2S)-(3-hydroxyadamantan-1-yl)({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)acétique [French] [ACD/IUPAC Name]
Boc-3-Hydroxy-1-adamantyl-L-glycine
L66 B6/B-H/DI A B- C 1B ITJ BYVQMVOX1&1&1 DQ &&S Form [WLN]
Tricyclo[3.3.1.1(3,7)]decane-1-acetic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-3-hydroxy-, (aS)-
Tricyclo[3.3.1.13,7]decane-1-acetic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-3-hydroxy-, (αS)- [ACD/Index Name]
(2S)-[(tert-Butoxycarbonyl)amino](3-hydroxyadamant-1-yl)ethanoic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 497.3±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.1±6.0 kJ/mol
Flash Point: 254.5±21.8 °C
Index of Refraction: 1.575
Molar Refractivity: 82.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.46
ACD/LogD (pH 7.4): -1.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 59.8±3.0 dyne/cm
Molar Volume: 251.1±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.54E-010  (Modified Grain method)
    Subcooled liquid VP: 3.3E-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):  142.3
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2148 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.570E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -13.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.732
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1931
   Biowin2 (Non-Linear Model)     :   0.0059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1616  (months      )
   Biowin4 (Primary Survey Model) :   3.4971  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1784
   Biowin6 (MITI Non-Linear Model):   0.0475
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0256
 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):  4.4E-006 Pa (3.3E-008 mm Hg)
  Log Koa (Koawin est  ): 15.732
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.682 
       Octanol/air (Koa) model:  1.32E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.8401 E-12 cm3/molecule-sec
      Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.068 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  61.45
      Log Koc:  1.789 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.061E-006  L/mol-sec
  Kb Half-Life at pH 8: 2.070E+004  years  
  Kb Half-Life at pH 7: 2.070E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.56E+011  hours   (2.733E+010 days)
    Half-Life from Model Lake : 7.156E+012  hours   (2.982E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       3.06e-007       6.13         1000       
   Water     14.1            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  0.133           1.3e+004     0          
     Persistence Time: 2.41e+003 hr




                    

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