ChemSpider 2D Image | BOC-AMINOMALONIC ACID | C8H13NO6

BOC-AMINOMALONIC ACID

  • Molecular FormulaC8H13NO6
  • Average mass219.192 Da
  • Monoisotopic mass219.074280 Da
  • ChemSpider ID13526180

More details:

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

({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)malonic acid [ACD/IUPAC Name]
({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)malonsäure [German] [ACD/IUPAC Name]
119881-02-6 [RN]
Acide ({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)malonique [French] [ACD/IUPAC Name]
BOC-AMINOMALONIC ACID
Propanedioic acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]- [ACD/Index Name]
[(tert-Butoxycarbonyl)amino]propanedioic acid
[119881-02-6] [RN]
102-02-3 [RN]
2-((tert-Butoxycarbonyl)amino)malonic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 424.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.4±6.0 kJ/mol
    Flash Point: 210.2±27.3 °C
    Index of Refraction: 1.497
    Molar Refractivity: 47.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.51
    ACD/LogD (pH 5.5): -3.81
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.16
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 113 Å2
    Polarizability: 18.8±0.5 10-24cm3
    Surface Tension: 53.3±3.0 dyne/cm
    Molar Volume: 162.6±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) =  -0.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.56E-006  (Modified Grain method)
    Subcooled liquid VP: 5.45E-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):  4.445e+005
       log Kow used: -0.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.6189e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.310E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.83  (KowWin est)
  Log Kaw used:  -14.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6842
   Biowin2 (Non-Linear Model)     :   0.6150
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1852  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3428  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3971
   Biowin6 (MITI Non-Linear Model):   0.3194
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4708
 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):  0.00727 Pa (5.45E-005 mm Hg)
  Log Koa (Koawin est  ): 13.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000413 
       Octanol/air (Koa) model:  3.96 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0147 
       Mackay model           :  0.032 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.4262 E-12 cm3/molecule-sec
      Half-Life =     0.861 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.329 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0233 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.76
      Log Koc:  1.249 

 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: -0.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.87E+012  hours   (1.612E+011 days)
    Half-Life from Model Lake : 4.222E+013  hours   (1.759E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.37e-009       20.7         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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