ChemSpider 2D Image | Methyl 1-Boc-pyrrolidine-3-carboxylate | C11H19NO4

Methyl 1-Boc-pyrrolidine-3-carboxylate

  • Molecular FormulaC11H19NO4
  • Average mass229.273 Da
  • Monoisotopic mass229.131409 Da
  • ChemSpider ID3765670

More details:






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

122684-33-7 [RN]
Methyl 1-Boc-pyrrolidine-3-carboxylate
(R)-1-Boc-pyrrolidine-1,3-dicarboxylate
(R)-1-Boc-pyrrolidine-3-carboxylic acid methyl ester
(R)-1-tert-butyl 3-methyl pyrrolidine-1,3-dicarboxylate
(S)-1-Boc- pyrrolidine-1,3-dicarboxylate
(S)-1-Boc-pyrrolidine-3-carboxylic acid methyl ester
(S)-1-tert-Butyl 3-methyl pyrrolidine-1,3-dicarboxylate
[122684-33-7]
1-(tert-butyl) 3-methyl 1,3-pyrrolidinedicarboxylate
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless Liqiud Novochemy [NC-06426]
    • Safety:

      20/21/22 Novochemy [NC-06426]
      20/21/36/37/39 Novochemy [NC-06426]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar H33407
      GHS07; GHS09 Novochemy [NC-06426]
      H332; H403 Novochemy [NC-06426]
      IRRITANT Matrix Scientific 073399
      P301+P310; P337+P313 Novochemy [NC-06426]
      Warning Novochemy [NC-06426]
      Xn Novochemy [NC-06426]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 288.6±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.8±3.0 kJ/mol
Flash Point: 128.3±25.4 °C
Index of Refraction: 1.477
Molar Refractivity: 57.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.12
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.44
ACD/KOC (pH 5.5): 173.62
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 9.44
ACD/KOC (pH 7.4): 173.62
Polar Surface Area: 56 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 204.6±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0225  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  529.9
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4845.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.26E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.281E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -7.471  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.531
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7082
   Biowin2 (Non-Linear Model)     :   0.9577
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5739  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7861  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4712
   Biowin6 (MITI Non-Linear Model):   0.4572
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0348
 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):  2.96 Pa (0.0222 mm Hg)
  Log Koa (Koawin est  ): 9.531
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E-006 
       Octanol/air (Koa) model:  0.000834 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.66E-005 
       Mackay model           :  8.11E-005 
       Octanol/air (Koa) model:  0.0625 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.9348 E-12 cm3/molecule-sec
      Half-Life =     0.671 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.055 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.88E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  87.01
      Log Koc:  1.940 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.849E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.877  years  
  Kb Half-Life at pH 7:     118.766  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.890 (BCF = 7.755)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  8.26E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.073E+006  hours   (4.472E+004 days)
    Half-Life from Model Lake : 1.171E+007  hours   (4.879E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       0.00769         16.1         1000       
   Water     22              900          1000       
   Soil      77.9            1.8e+003     1000       
   Sediment  0.0915          8.1e+003     0          
     Persistence Time: 1.44e+003 hr




                    

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