ChemSpider 2D Image | 1-tert-Butyl 3-ethyl pyrrolidine-1,3-dicarboxylate | C12H21NO4

1-tert-Butyl 3-ethyl pyrrolidine-1,3-dicarboxylate

  • Molecular FormulaC12H21NO4
  • Average mass243.299 Da
  • Monoisotopic mass243.147064 Da
  • ChemSpider ID3403526

More details:

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

1-(1,1-Dimethylethyl) 3-ethyl 1,3-pyrrolidinedicarboxylate
170844-49-2 [RN]
1-tert-Butyl 3-ethyl pyrrolidine-1,3-dicarboxylate
(^+)-1-Boc-pyrrolidine-3-carboxylic acid ethyl ester
1-(tert-butoxycarbonyl)-3-pyrrolidinecarboxylic acid ethyl ester
1-(tert-butyl) 3-ethyl pyrrolidine-1,3-dicarboxylate
1,3-Pyrrolidinedicarboxylic acid, 1-(1,1-dimethylethyl) 3-ethyl ester [ACD/Index Name]
1314419-65-2 [RN]
1-O-tert-butyl 3-O-ethyl pyrrolidine-1,3-dicarboxylate
1-tert-butyl 3-ethylpyrrolidine-1,3-dicarboxylate
More...

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

MFCD03791256 [DBID]
CCRIS 4693 [DBID]
  • Miscellaneous

    • Safety:

      23-26-37-60 Alfa Aesar H57430
      26-37-60 Alfa Aesar H57430
      36/37/38 Alfa Aesar H57430
      H315-H319-H335 Alfa Aesar H57430
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H57430
      Warning Alfa Aesar H57430

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

Density: 1.1±0.1 g/cm3
Boiling Point: 305.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.6±3.0 kJ/mol
Flash Point: 138.6±25.9 °C
Index of Refraction: 1.476
Molar Refractivity: 62.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 36.99
ACD/KOC (pH 5.5): 461.40
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 36.99
ACD/KOC (pH 7.4): 461.40
Polar Surface Area: 56 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 221.1±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00902  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  169.2
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1493 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.707E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -7.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7015
   Biowin2 (Non-Linear Model)     :   0.9488
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5429  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7659  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4789
   Biowin6 (MITI Non-Linear Model):   0.4633
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0608
 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):  1.23 Pa (0.00925 mm Hg)
  Log Koa (Koawin est  ): 9.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.43E-006 
       Octanol/air (Koa) model:  0.00198 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.79E-005 
       Mackay model           :  0.000195 
       Octanol/air (Koa) model:  0.137 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.3789 E-12 cm3/molecule-sec
      Half-Life =     0.615 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.386 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000141 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  160.5
      Log Koc:  2.205 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.747E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.575  years  
  Kb Half-Life at pH 7:     125.745  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.268 (BCF = 18.52)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.302E+005  hours   (3.459E+004 days)
    Half-Life from Model Lake : 9.057E+006  hours   (3.774E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       0.00885         14.8         1000       
   Water     15.6            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  0.143           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

Click to predict properties on the Chemicalize site


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