ChemSpider 2D Image | TERT-BUTYL N-[(2S)-1-(BENZYLOXY)-3-HYDROXYPROPAN-2-YL]CARBAMATE | C15H23NO4

TERT-BUTYL N-[(2S)-1-(BENZYLOXY)-3-HYDROXYPROPAN-2-YL]CARBAMATE

  • Molecular FormulaC15H23NO4
  • Average mass281.347 Da
  • Monoisotopic mass281.162720 Da
  • ChemSpider ID16498325

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

[(2S)-1-(Benzyloxy)-3-hydroxy-2-propanyl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl [(2S)-1-(benzyloxy)-3-hydroxy-2-propanyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[(2S)-1-(benzyloxy)-3-hydroxy-2-propanyl]carbamat [German] [ACD/IUPAC Name]
79069-15-1 [RN]
Carbamic acid, N-[(1S)-2-hydroxy-1-[(phenylmethoxy)methyl]ethyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
TERT-BUTYL N-[(2S)-1-(BENZYLOXY)-3-HYDROXYPROPAN-2-YL]CARBAMATE
(2S)-2-(tert-butoxycarbonylamino)-3-(benzyloxy)propan-1-ol
(S)-2-(Boc-amino)-3-benzyloxy-1-propanol
(s)-2-(boc-amino)-3-benzyloxypropanol
(S)-tert-Butyl (1-(benzyloxy)-3-hydroxypropan-2-yl)carbamate
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 443.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.8±3.0 kJ/mol
    Flash Point: 221.8±27.3 °C
    Index of Refraction: 1.516
    Molar Refractivity: 76.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.10
    ACD/LogD (pH 5.5): 2.74
    ACD/BCF (pH 5.5): 70.91
    ACD/KOC (pH 5.5): 735.09
    ACD/LogD (pH 7.4): 2.74
    ACD/BCF (pH 7.4): 70.90
    ACD/KOC (pH 7.4): 735.03
    Polar Surface Area: 68 Å2
    Polarizability: 30.4±0.5 10-24cm3
    Surface Tension: 41.1±3.0 dyne/cm
    Molar Volume: 254.4±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.49E-008  (Modified Grain method)
    Subcooled liquid VP: 9.47E-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):  551.7
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12896 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.697E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -12.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4487
   Biowin2 (Non-Linear Model)     :   0.0986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4919  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6066  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0966
   Biowin6 (MITI Non-Linear Model):   0.0699
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2415
 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):  0.000126 Pa (9.47E-007 mm Hg)
  Log Koa (Koawin est  ): 13.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0238 
       Octanol/air (Koa) model:  24.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.462 
       Mackay model           :  0.655 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.5507 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.466 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.559 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  49.09
      Log Koc:  1.691 

 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 = -0.038 (BCF = 0.9166)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.92E+010  hours   (3.3E+009 days)
    Half-Life from Model Lake :  8.64E+011  hours   (3.6E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       2.63e-007       2.93         1000       
   Water     28.9            900          1000       
   Soil      71              1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.27e+003 hr

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