ChemSpider 2D Image | Boc-D-Thr(Bzl)-ol | C16H25NO4

Boc-D-Thr(Bzl)-ol

  • Molecular FormulaC16H25NO4
  • Average mass295.374 Da
  • Monoisotopic mass295.178345 Da
  • ChemSpider ID9305330

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

[(2S,3S)-3-(Benzyloxy)-1-hydroxy-2-butanyl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
168034-31-9 [RN]
2-Methyl-2-propanyl [(2S,3S)-3-(benzyloxy)-1-hydroxy-2-butanyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[(2S,3S)-3-(benzyloxy)-1-hydroxy-2-butanyl]carbamat [German] [ACD/IUPAC Name]
79069-63-9 [RN]
Boc-D-Thr(Bzl)-ol
Carbamic acid, N-[(1S,2S)-1-(hydroxymethyl)-2-(phenylmethoxy)propyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
MFCD00235949 [MDL number]
N-Boc-(2S,3S)-2-amino-3-benzyloxy-1-butanol
tert-Butyl [(2S,3S)-3-(benzyloxy)-1-hydroxybutan-2-yl]carbamate
More...
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar H52434

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

Density: 1.1±0.1 g/cm3
Boiling Point: 449.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±3.0 kJ/mol
Flash Point: 225.4±27.3 °C
Index of Refraction: 1.512
Molar Refractivity: 81.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 125.11
ACD/KOC (pH 5.5): 1103.70
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 125.10
ACD/KOC (pH 7.4): 1103.62
Polar Surface Area: 68 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 271.3±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.15E-008  (Modified Grain method)
    Subcooled liquid VP: 6.95E-007 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):  201.4
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6588.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.187E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -12.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4420
   Biowin2 (Non-Linear Model)     :   0.0823
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4609  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5864  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0448
   Biowin6 (MITI Non-Linear Model):   0.0292
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5129
 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):  9.27E-005 Pa (6.95E-007 mm Hg)
  Log Koa (Koawin est  ): 14.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0324 
       Octanol/air (Koa) model:  48.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.539 
       Mackay model           :  0.721 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.6410 E-12 cm3/molecule-sec
      Half-Life =     0.196 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.349 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.63 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  81.16
      Log Koc:  1.909 

 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 = 0.284 (BCF = 1.922)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.136E+010  hours   (2.557E+009 days)
    Half-Life from Model Lake : 6.693E+011  hours   (2.789E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       3.52e-007       4.7          1000       
   Water     21              900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  0.094           8.1e+003     0          
     Persistence Time: 1.48e+003 hr

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