ChemSpider 2D Image | tert-butyl (3S,4S)-3-azido-4-methoxypyrrolidine-1-carboxylate | C10H18N4O3

tert-butyl (3S,4S)-3-azido-4-methoxypyrrolidine-1-carboxylate

  • Molecular FormulaC10H18N4O3
  • Average mass242.275 Da
  • Monoisotopic mass242.137894 Da
  • ChemSpider ID9992008

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3S,4S)-3-Azido-4-méthoxy-1-pyrrolidinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
1-Pyrrolidinecarboxylic acid, 3-azido-4-methoxy-, 1,1-dimethylethyl ester, (3S,4S)- [ACD/Index Name]
1-Pyrrolidinecarboxylic acid, 3-methoxy-4-[(nitriloazanylidene)amino]-, 1,1-dimethylethyl ester, (3S,4S)-
2-Methyl-2-propanyl (3S,4S)-3-azido-4-methoxy-1-pyrrolidinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(3S,4S)-3-azido-4-methoxy-1-pyrrolidincarboxylat [German] [ACD/IUPAC Name]
429673-78-9 [RN]
tert-butyl (3S,4S)-3-azido-4-methoxypyrrolidine-1-carboxylate
tert-Butyl (3S,4S)-3-methoxy-4-(2λ5-triaz-1-en-2-yn-1-yl)pyrrolidine-1-carboxylate
MFCD09800389
trans-3-Azido-1-Boc-4-methoxypyrrolidine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.68
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 4.55
ACD/KOC (pH 5.5): 102.93
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 4.55
ACD/KOC (pH 7.4): 102.93
Polar Surface Area: 51 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-009  (Modified Grain method)
    Subcooled liquid VP: 1.28E-007 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):  1e+006
       log Kow used: -4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8853.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.26E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.794E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.72  (KowWin est)
  Log Kaw used:  -15.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.039
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1800
   Biowin2 (Non-Linear Model)     :   0.0101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3940  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5272  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0707
   Biowin6 (MITI Non-Linear Model):   0.0377
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6725
 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):  1.71E-005 Pa (1.28E-007 mm Hg)
  Log Koa (Koawin est  ): 11.039
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.176 
       Octanol/air (Koa) model:  0.0269 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.864 
       Mackay model           :  0.934 
       Octanol/air (Koa) model:  0.682 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.3969 E-12 cm3/molecule-sec
      Half-Life =     0.377 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.520 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.899 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.430E-016  L/mol-sec
  Kb Half-Life at pH 8: 1.536E+014  years  
  Kb Half-Life at pH 7: 1.536E+015  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -4.72 (estimated)

 Volatilization from Water:
    Henry LC:  4.26E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.144E+014  hours   (8.932E+012 days)
    Half-Life from Model Lake : 2.339E+015  hours   (9.744E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       6.1e-010        9.04         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

Click to predict properties on the Chemicalize site


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