ChemSpider 2D Image | (2S)-2-(Adamantan-1-yl)-2-((tert-butoxycarbonyl)amino)acetic acid | C17H27NO4

(2S)-2-(Adamantan-1-yl)-2-((tert-butoxycarbonyl)amino)acetic acid

  • Molecular FormulaC17H27NO4
  • Average mass309.401 Da
  • Monoisotopic mass309.194000 Da
  • ChemSpider ID9913112

  • defined stereocentres - 1 of 5 defined stereocentres

More details:

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

(2S)-2-(Adamantan-1-yl)-2-((tert-butoxycarbonyl)amino)acetic acid
(2S)-Adamantan-1-yl({[(2-methyl-2-propanyl)oxy]carbonyl}amino)acetic acid [ACD/IUPAC Name]
(2S)-Adamantan-1-yl({[(2-methyl-2-propanyl)oxy]carbonyl}amino)essigsäure [German] [ACD/IUPAC Name]
361441-97-6 [RN]
Acide (2S)-adamantan-1-yl({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)acétique [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-acetic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-, (αS)- [ACD/Index Name]
Tricyclo[3.3.1.13,7]decane-1-acetic acid, a-[[(1,1-dimethylethoxy)carbonyl]amino]-, (aS)-
(2S)-[(tert-Butoxycarbonyl)amino](tricyclo[3.3.1.13,7]decan-1-yl)acetic acid
(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
(2S)-2-(1-Adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid, (2S)-2-(1-Adamant-1-yl)-2-((2-butoxycarbonyl)amino)acetic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 460.3±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.0±6.0 kJ/mol
    Flash Point: 232.2±24.0 °C
    Index of Refraction: 1.540
    Molar Refractivity: 81.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.98
    ACD/LogD (pH 5.5): 1.83
    ACD/BCF (pH 5.5): 5.60
    ACD/KOC (pH 5.5): 38.53
    ACD/LogD (pH 7.4): 0.18
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 76 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 48.1±3.0 dyne/cm
    Molar Volume: 259.3±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.13E-007  (Modified Grain method)
    Subcooled liquid VP: 9.71E-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):  9.218
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.245 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.824E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -8.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3846
   Biowin2 (Non-Linear Model)     :   0.0400
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4091  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6737  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1708
   Biowin6 (MITI Non-Linear Model):   0.0445
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6519
 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):  0.00129 Pa (9.71E-006 mm Hg)
  Log Koa (Koawin est  ): 12.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00232 
       Octanol/air (Koa) model:  1.57 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0772 
       Mackay model           :  0.156 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.4528 E-12 cm3/molecule-sec
      Half-Life =     0.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.521 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.117 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1347
      Log Koc:  3.129 

 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: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  4.4E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.341E+007  hours   (9.753E+005 days)
    Half-Life from Model Lake : 2.553E+008  hours   (1.064E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       0.000349        7.04         1000       
   Water     10.9            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  2.95            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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