ChemSpider 2D Image | (2R,3R)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-5-methylhexanoic acid | C12H23NO5

(2R,3R)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-5-methylhexanoic acid

  • Molecular FormulaC12H23NO5
  • Average mass261.315 Da
  • Monoisotopic mass261.157623 Da
  • ChemSpider ID10381402

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,3R)-2-Hydroxy-5-methyl-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)hexanoic acid [ACD/IUPAC Name]
(2R,3R)-2-Hydroxy-5-methyl-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)hexansäure [German] [ACD/IUPAC Name]
(2R,3R)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-5-methylhexanoic acid
(2R,3R)-3-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-hydroxy-5-methylhexanoic acid
(2R,3R)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-5-methylhexanoic acid
73397-26-9 [RN]
Acide (2R,3R)-2-hydroxy-5-méthyl-3-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)hexanoïque [French] [ACD/IUPAC Name]
Hexanoic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-5-methyl-, (2R,3R)- [ACD/Index Name]
MFCD00058525 [MDL number]
(2R,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
More...
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar H52568
      36/37/38 Alfa Aesar H52568
      H315-H319-H335 Alfa Aesar H52568
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H52568
      Warning Alfa Aesar H52568
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H52568

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

Density: 1.1±0.1 g/cm3
Boiling Point: 419.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 77.8±6.0 kJ/mol
Flash Point: 207.6±25.9 °C
Index of Refraction: 1.480
Molar Refractivity: 66.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): -0.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 96 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 41.1±3.0 dyne/cm
Molar Volume: 232.2±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-007  (Modified Grain method)
    Subcooled liquid VP: 1.65E-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):  1965
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5738e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.72E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.432E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -10.401  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7502
   Biowin2 (Non-Linear Model)     :   0.5854
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8874  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0259  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2006
   Biowin6 (MITI Non-Linear Model):   0.1377
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0480
 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):  0.00022 Pa (1.65E-006 mm Hg)
  Log Koa (Koawin est  ): 12.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  0.276 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.33 
       Mackay model           :  0.522 
       Octanol/air (Koa) model:  0.957 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.2721 E-12 cm3/molecule-sec
      Half-Life =     0.295 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.539 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.426 (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 :  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: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  9.72E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.737E+008  hours   (4.057E+007 days)
    Half-Life from Model Lake : 1.062E+010  hours   (4.426E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       3.1e-005        7.08         1000       
   Water     27.1            360          1000       
   Soil      72.8            720          1000       
   Sediment  0.0705          3.24e+003    0          
     Persistence Time: 669 hr

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