ChemSpider 2D Image | N-Boc-3-Pyrrolidinone | C9H15NO3

N-Boc-3-Pyrrolidinone

  • Molecular FormulaC9H15NO3
  • Average mass185.220 Da
  • Monoisotopic mass185.105194 Da
  • ChemSpider ID413992

More details:

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

101385-93-7 [RN]
2-Methyl-2-propanyl 3-oxo-1-pyrrolidinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-3-oxo-1-pyrrolidincarboxylat [German] [ACD/IUPAC Name]
3-Oxo-1-pyrrolidinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
3-Oxopyrrolidine-1-carboxylic acid tert-butyl ester
N-(tert-Butoxycarbonyl)-3-pyrrolidinone
N-Boc-3-Pyrrolidinone
tert-butyl 3-oxopyrrolidine-1-carboxylate
[101385-93-7] [RN]
1-(tert-Butoxycarbonyl)-3-oxopyrrolidine
More...

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

MFCD01631194 [DBID]
CCRIS 4693 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 270.9±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.9±3.0 kJ/mol
Flash Point: 117.6±25.4 °C
Index of Refraction: 1.486
Molar Refractivity: 47.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.02
ACD/LogD (pH 5.5): 0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 31.32
ACD/LogD (pH 7.4): 0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 31.32
Polar Surface Area: 47 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 163.5±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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00846  (Modified Grain method)
    Subcooled liquid VP: 0.017 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):  3956
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83821 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.212E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -6.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.277
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5618
   Biowin2 (Non-Linear Model)     :   0.3125
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5085  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5985  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3634
   Biowin6 (MITI Non-Linear Model):   0.4007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4888
 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):  2.27 Pa (0.017 mm Hg)
  Log Koa (Koawin est  ): 8.277
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E-006 
       Octanol/air (Koa) model:  4.65E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.78E-005 
       Mackay model           :  0.000106 
       Octanol/air (Koa) model:  0.0037 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.6002 E-12 cm3/molecule-sec
      Half-Life =     0.435 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.218 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.68E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17
      Log Koc:  1.231 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.266E-017  L/mol-sec
  Kb Half-Life at pH 8: 2.370E+014  years  
  Kb Half-Life at pH 7: 2.370E+015  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.308 (BCF = 2.033)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.018E+005  hours   (1.258E+004 days)
    Half-Life from Model Lake : 3.293E+006  hours   (1.372E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.0307          10.4         1000       
   Water     36.7            900          1000       
   Soil      63.2            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

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