ChemSpider 2D Image | tert-butyl ((3S,4R)-4-hydroxypyrrolidin-3-yl)carbamate | C9H18N2O3

tert-butyl ((3S,4R)-4-hydroxypyrrolidin-3-yl)carbamate

  • Molecular FormulaC9H18N2O3
  • Average mass202.251 Da
  • Monoisotopic mass202.131744 Da
  • ChemSpider ID9184179
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

[(3S,4R)-4-Hydroxy-3-pyrrolidinyl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
214629-34-2 [RN]
2-Methyl-2-propanyl [(3S,4R)-4-hydroxy-3-pyrrolidinyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[(3S,4R)-4-hydroxy-3-pyrrolidinyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[(3S,4R)-4-hydroxy-3-pyrrolidinyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
tert-butyl ((3S,4R)-4-hydroxypyrrolidin-3-yl)carbamate
(3S,4R)-(4-Hydroxy-pyrrolidin-3-yl)-carbamic acid tert-butyl ester
(3s,4r)-3-(boc-amino)-4-hydroxy-pyrrolidine
[(3s,4r)-4-hydroxypyrrolidin-3-yl]carbamic acid tert-butyl ester
[214629-34-2] [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 349.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 68.8±6.0 kJ/mol
    Flash Point: 165.3±27.9 °C
    Index of Refraction: 1.503
    Molar Refractivity: 52.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.17
    ACD/LogD (pH 5.5): -2.77
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.46
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 71 Å2
    Polarizability: 20.7±0.5 10-24cm3
    Surface Tension: 42.6±5.0 dyne/cm
    Molar Volume: 177.0±5.0 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) =  -0.43
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  310.50  (Adapted Stein & Brown method)
        Melting Pt (deg C):  97.72  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.35E-005  (Modified Grain method)
        Subcooled liquid VP: 6.87E-005 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):  4.943e+004
           log Kow used: -0.43 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.30E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.268E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.43  (KowWin est)
      Log Kaw used:  -13.275  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.845
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8594
       Biowin2 (Non-Linear Model)     :   0.8390
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6778  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7689  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3946
       Biowin6 (MITI Non-Linear Model):   0.1819
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4121
     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):  0.00916 Pa (6.87E-005 mm Hg)
      Log Koa (Koawin est  ): 12.845
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000328 
           Octanol/air (Koa) model:  1.72 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0117 
           Mackay model           :  0.0255 
           Octanol/air (Koa) model:  0.993 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 100.6800 E-12 cm3/molecule-sec
          Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.275 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0186 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  12.61
          Log Koc:  1.101 
    
     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: -0.43 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.3E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.405E+011  hours   (2.669E+010 days)
        Half-Life from Model Lake : 6.987E+012  hours   (2.911E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       1.84e-008       2.55         1000       
       Water     46.2            900          1000       
       Soil      53.7            1.8e+003     1000       
       Sediment  0.089           8.1e+003     0          
         Persistence Time: 976 hr
    
    
    
    
                        

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