ChemSpider 2D Image | Boc-beta3-Homopro-OH | C11H19NO4

Boc-β3-Homopro-OH

  • Molecular FormulaC11H19NO4
  • Average mass229.273 Da
  • Monoisotopic mass229.131409 Da
  • ChemSpider ID600025

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-1-[(1,1-Dimethylethoxy)carbonyl]-2-pyrrolidineacetic acid
(S)-2-(1-(tert-Butoxycarbonyl)pyrrolidin-2-yl)acetic acid
(S)-2-(1-Boc-2-pyrrolidinyl)acetic acid
[(2S)-1-(tert-Butoxycarbonyl)pyrrolidin-2-yl]acetic acid
[(2S)-1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-2-pyrrolidinyl]acetic acid [ACD/IUPAC Name]
[(2S)-1-{[(2-Methyl-2-propanyl)oxy]carbonyl}-2-pyrrolidinyl]essigsäure [German] [ACD/IUPAC Name]
2-Pyrrolidineacetic acid, 1-[(1,1-dimethylethoxy)carbonyl]-, (2S)- [ACD/Index Name]
56502-01-3 [RN]
Acide [(2S)-1-{[(2-méthyl-2-propanyl)oxy]carbonyl}-2-pyrrolidinyl]acétique [French] [ACD/IUPAC Name]
Boc-L-β3-homoproline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

14982_FLUKA [DBID]
CCRIS 4693 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 357.4±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 66.2±6.0 kJ/mol
Flash Point: 169.9±20.4 °C
Index of Refraction: 1.491
Molar Refractivity: 57.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.89
ACD/LogD (pH 5.5): 0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.95
ACD/LogD (pH 7.4): -1.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 67 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 199.2±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.13E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000341 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):  879.7
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11874 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.416E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -9.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6067
   Biowin2 (Non-Linear Model)     :   0.4212
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7983  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9427  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3576
   Biowin6 (MITI Non-Linear Model):   0.2548
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1553
 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):  0.0455 Pa (0.000341 mm Hg)
  Log Koa (Koawin est  ): 12.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.6E-005 
       Octanol/air (Koa) model:  0.327 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00238 
       Mackay model           :  0.00525 
       Octanol/air (Koa) model:  0.963 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.9946 E-12 cm3/molecule-sec
      Half-Life =     0.411 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.938 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00381 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  30
      Log Koc:  1.477 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.399E-018  L/mol-sec
  Kb Half-Life at pH 8: 1.570E+016  years  
  Kb Half-Life at pH 7: 1.570E+017  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.42E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.592E+008  hours   (1.08E+007 days)
    Half-Life from Model Lake : 2.828E+009  hours   (1.178E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       6.36e-005       9.88         1000       
   Water     20.2            360          1000       
   Soil      79.7            720          1000       
   Sediment  0.0997          3.24e+003    0          
     Persistence Time: 736 hr

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