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]
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: 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

    Click to predict properties on the Chemicalize site


    Advertisement