ChemSpider 2D Image | N-Boc-Pyrrolidine | C9H17NO2

N-Boc-Pyrrolidine

  • Molecular FormulaC9H17NO2
  • Average mass171.237 Da
  • Monoisotopic mass171.125931 Da
  • ChemSpider ID558600

More details:

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

1,1-Dimethylethyl 1-pyrrolidinecarboxylate
86953-79-9 [RN]
MFCD00216581 [MDL number]
N-Boc-Pyrrolidine
tert-Butyl 1-pyrrolidinecarboxylate
tert-butyl pyrrolidine-1-carboxylate
[86953-79-9] [RN]
1-(tert-Butoxycarbonyl)pyrrolidine
1-Boc-Pyrrolidine
1-pyrrolidinecarboxylic acid tert-butyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 221.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.8±3.0 kJ/mol
Flash Point: 87.7±18.7 °C
Index of Refraction: 1.473
Molar Refractivity: 46.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.49
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 12.63
ACD/KOC (pH 5.5): 213.80
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 12.63
ACD/KOC (pH 7.4): 213.80
Polar Surface Area: 30 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 36.0±3.0 dyne/cm
Molar Volume: 167.0±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  207.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.216  (Modified Grain method)
    Subcooled liquid VP: 0.233 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):  367.2
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3175.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.47E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.325E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -4.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5616
   Biowin2 (Non-Linear Model)     :   0.4659
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5619  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6409  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3070
   Biowin6 (MITI Non-Linear Model):   0.3554
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2169
 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):  31.1 Pa (0.233 mm Hg)
  Log Koa (Koawin est  ): 7.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.66E-008 
       Octanol/air (Koa) model:  6.89E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.49E-006 
       Mackay model           :  7.73E-006 
       Octanol/air (Koa) model:  0.000551 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.0392 E-12 cm3/molecule-sec
      Half-Life =     0.667 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.002 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.61E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  185.7
      Log Koc:  2.269 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.520E-013  L/mol-sec
  Kb Half-Life at pH 8: 6.240E+010  years  
  Kb Half-Life at pH 7: 6.240E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.300 (BCF = 19.95)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.47E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2209  hours   (92.05 days)
    Half-Life from Model Lake : 2.421E+004  hours   (1009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.43  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.535           16           1000       
   Water     21              900          1000       
   Soil      78.3            1.8e+003     1000       
   Sediment  0.207           8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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