ChemSpider 2D Image | tert-butyl beta-alaninate | C7H15NO2

tert-butyl β-alaninate

  • Molecular FormulaC7H15NO2
  • Average mass145.199 Da
  • Monoisotopic mass145.110275 Da
  • ChemSpider ID3402751

More details:

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

15231-41-1 [RN]
2-Methyl-2-propanyl β-alaninate [ACD/IUPAC Name]
2-Methyl-2-propanyl-β-alaninat [German] [ACD/IUPAC Name]
tert-Butyl 3-aminopropanoate
tert-butyl β-alaninate
β-Alaninate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
β-Alanine, 1,1-dimethylethyl ester [ACD/Index Name]
[15231-41-1] [RN]
13139-16-7 [RN]
3-amino-propionic acid tert-butyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
MFCD06212562 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 192.3±23.0 °C at 760 mmHg
    Vapour Pressure: 0.5±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 42.8±3.0 kJ/mol
    Flash Point: 63.7±20.1 °C
    Index of Refraction: 1.439
    Molar Refractivity: 39.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.83
    ACD/LogD (pH 5.5): -2.00
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.46
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.48
    Polar Surface Area: 52 Å2
    Polarizability: 15.8±0.5 10-24cm3
    Surface Tension: 31.9±3.0 dyne/cm
    Molar Volume: 151.3±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) =  0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  183.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.806  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.836e+005
       log Kow used: 0.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1744e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.60E-008  atm-m3/mole
   Group Method:   9.74E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.387E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.76  (KowWin est)
  Log Kaw used:  -5.640  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8225
   Biowin2 (Non-Linear Model)     :   0.9880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8308  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7570  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8249
   Biowin6 (MITI Non-Linear Model):   0.8596
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6643
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  97.7 Pa (0.733 mm Hg)
  Log Koa (Koawin est  ): 6.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.07E-008 
       Octanol/air (Koa) model:  6.17E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.11E-006 
       Mackay model           :  2.46E-006 
       Octanol/air (Koa) model:  4.93E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.5420 E-12 cm3/molecule-sec
      Half-Life =     0.329 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.944 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.78E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.22
      Log Koc:  1.559 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.221E-002  L/mol-sec
  Kb Half-Life at pH 8:       0.989  years  
  Kb Half-Life at pH 7:       9.890  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.76 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.243E+004  hours   (3018 days)
    Half-Life from Model Lake : 7.903E+005  hours   (3.293E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.182           7.89         1000       
   Water     37.9            360          1000       
   Soil      61.9            720          1000       
   Sediment  0.073           3.24e+003    0          
     Persistence Time: 532 hr

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