ChemSpider 2D Image | (S)-tert-Butyl 2-((1R,2S)-1-hydroxy-2-methylbut-3-en-1-yl)pyrrolidine-1-carboxylate | C14H25NO3

(S)-tert-Butyl 2-((1R,2S)-1-hydroxy-2-methylbut-3-en-1-yl)pyrrolidine-1-carboxylate

  • Molecular FormulaC14H25NO3
  • Average mass255.353 Da
  • Monoisotopic mass255.183441 Da
  • ChemSpider ID9272307

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S)-2-[(1R,2S)-1-Hydroxy-2-méthyl-3-butén-1-yl]-1-pyrrolidinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
(S)-tert-Butyl 2-((1R,2S)-1-hydroxy-2-methylbut-3-en-1-yl)pyrrolidine-1-carboxylate
159173-40-7 [RN]
1-Pyrrolidinecarboxylic acid, 2-[(1R,2S)-1-hydroxy-2-methyl-3-buten-1-yl]-, 1,1-dimethylethyl ester, (2S)- [ACD/Index Name]
2-Methyl-2-propanyl (2S)-2-[(1R,2S)-1-hydroxy-2-methyl-3-buten-1-yl]-1-pyrrolidinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(2S)-2-[(1R,2S)-1-hydroxy-2-methyl-3-buten-1-yl]-1-pyrrolidincarboxylat [German] [ACD/IUPAC Name]
(2S,1'R,2'S)-N-(tert-butoxycarbonyl)-2-(1'-hydroxy-2'-methyl-3'-butenyl)-pyrrolidine
(S)-tert-butyl 2-((1R,2S)-1-hydroxy-2-methylbut-3-enyl)pyrrolidine-1-carboxylate
tert-butyl (S)-2-((1R,2S)-1-hydroxy-2-methylbut-3-en-1-yl)pyrrolidine-1-carboxylate

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

Density: 1.0±0.1 g/cm3
Boiling Point: 347.2±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 68.5±6.0 kJ/mol
Flash Point: 163.8±20.4 °C
Index of Refraction: 1.493
Molar Refractivity: 71.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 31.65
ACD/KOC (pH 5.5): 412.64
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 31.65
ACD/KOC (pH 7.4): 412.64
Polar Surface Area: 50 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 38.2±3.0 dyne/cm
Molar Volume: 245.1±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.24E-006  (Modified Grain method)
    Subcooled liquid VP: 3.7E-005 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):  38.44
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  719.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.90E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.202E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -8.797  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.027
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6803
   Biowin2 (Non-Linear Model)     :   0.4468
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5360  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6490  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1282
   Biowin6 (MITI Non-Linear Model):   0.0772
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5565
 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):  0.00493 Pa (3.7E-005 mm Hg)
  Log Koa (Koawin est  ): 12.027
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000608 
       Octanol/air (Koa) model:  0.261 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0215 
       Mackay model           :  0.0464 
       Octanol/air (Koa) model:  0.954 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.8791 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.009 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0339 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  166.9
      Log Koc:  2.222 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.964E-022  L/mol-sec
  Kb Half-Life at pH 8: 7.410E+019  years  
  Kb Half-Life at pH 7: 7.410E+020  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.788 (BCF = 61.37)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.9E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.399E+007  hours   (9.996E+005 days)
    Half-Life from Model Lake : 2.617E+008  hours   (1.09E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       0.0003          3.42         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.467           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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