ChemSpider 2D Image | (R)-Boc-beta2-Homoala-OH | C9H17NO4

(R)-Boc-β2-Homoala-OH

  • Molecular FormulaC9H17NO4
  • Average mass203.236 Da
  • Monoisotopic mass203.115753 Da
  • ChemSpider ID9217008

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-Methyl-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)propanoic acid [ACD/IUPAC Name]
(2R)-2-Methyl-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)propansäure [German] [ACD/IUPAC Name]
(2R)-3-[(tert-butoxycarbonyl)amino]-2-methylpropanoic acid
(R)-3-(Boc-amino)-2-methylpropionic acid
(R)-3-tert-Butoxycarbonylamino-2-methyl-propionic acid
(R)-Boc-β2-Homoala-OH
132696-45-8 [RN]
Acide (2R)-2-méthyl-3-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)propanoïque [French] [ACD/IUPAC Name]
MFCD04040053 [MDL number]
Propanoic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-methyl-, (2R)- [ACD/Index Name]
More...

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

7202037 [DBID]
78953_FLUKA [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 339.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 64.1±6.0 kJ/mol
Flash Point: 159.1±23.2 °C
Index of Refraction: 1.461
Molar Refractivity: 50.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.27
ACD/LogD (pH 5.5): 0.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.71
ACD/LogD (pH 7.4): -1.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 184.4±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000443  (Modified Grain method)
    Subcooled liquid VP: 0.00176 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):  5685
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73257 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.084E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -9.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.444
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6191
   Biowin2 (Non-Linear Model)     :   0.5130
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8558  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9803  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3132
   Biowin6 (MITI Non-Linear Model):   0.2726
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2305
 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):  0.235 Pa (0.00176 mm Hg)
  Log Koa (Koawin est  ): 11.444
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E-005 
       Octanol/air (Koa) model:  0.0682 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000462 
       Mackay model           :  0.00102 
       Octanol/air (Koa) model:  0.845 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.2949 E-12 cm3/molecule-sec
      Half-Life =     0.748 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.979 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000742 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.74
      Log Koc:  1.031 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.138E+008  hours   (1.307E+007 days)
    Half-Life from Model Lake : 3.423E+009  hours   (1.426E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       5.59e-005       18           1000       
   Water     29.4            360          1000       
   Soil      70.6            720          1000       
   Sediment  0.0691          3.24e+003    0          
     Persistence Time: 650 hr

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