ChemSpider 2D Image | 2-[N-(tert-butoxycarbonyl)aminomethyl]oxazole-4-carboxylic acid | C10H14N2O5

2-[N-(tert-butoxycarbonyl)aminomethyl]oxazole-4-carboxylic acid

  • Molecular FormulaC10H14N2O5
  • Average mass242.229 Da
  • Monoisotopic mass242.090271 Da
  • ChemSpider ID9531839

More details:






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

182120-90-7 [RN]
2-[({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)methyl]-1,3-oxazol-4-carbonsäure [German] [ACD/IUPAC Name]
2-[({[(2-Methyl-2-propanyl)oxy]carbonyl}amino)methyl]-1,3-oxazole-4-carboxylic acid [ACD/IUPAC Name]
2-[N-(tert-butoxycarbonyl)aminomethyl]oxazole-4-carboxylic acid
2-{[(tert-Butoxycarbonyl)amino]methyl}-1,3-oxazole-4-carboxylic acid
4-Oxazolecarboxylic acid, 2-[[[(1,1-dimethylethoxy)carbonyl]amino]methyl]- [ACD/Index Name]
Acide 2-[({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)méthyl]-1,3-oxazole-4-carboxylique [French] [ACD/IUPAC Name]
2-(((tert-butoxycarbonyl)amino)methyl)-1,3-oxazole-4-carboxylic acid
2-(((tert-Butoxycarbonyl)amino)methyl)oxazole-4-carboxylic acid
2-((TERT-BUTOXYCARBONYLAMINO)METHYL)OXAZOLE-4-CARBOXYLIC ACID
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 414.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 204.3±23.2 °C
Index of Refraction: 1.514
Molar Refractivity: 57.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.52
ACD/LogD (pH 5.5): -1.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 102 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 189.2±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) =  1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.89E-006  (Modified Grain method)
    Subcooled liquid VP: 7.59E-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):  2837
       log Kow used: 1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13944 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.31E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.494E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (KowWin est)
  Log Kaw used:  -13.754  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.884
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7047
   Biowin2 (Non-Linear Model)     :   0.7820
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4929  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5462  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3464
   Biowin6 (MITI Non-Linear Model):   0.2404
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4259
 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):  0.0101 Pa (7.59E-005 mm Hg)
  Log Koa (Koawin est  ): 14.884
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000296 
       Octanol/air (Koa) model:  188 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0106 
       Mackay model           :  0.0232 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.7514 E-12 cm3/molecule-sec
      Half-Life =     0.778 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.334 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0169 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.14
      Log Koc:  1.858 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.059E-005  L/mol-sec
  Kb Half-Life at pH 8:    1066.577  years  
  Kb Half-Life at pH 7: 1.067E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.13 (estimated)

 Volatilization from Water:
    Henry LC:  4.31E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.114E+012  hours   (8.809E+010 days)
    Half-Life from Model Lake : 2.306E+013  hours   (9.61E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       5.51e-009       18.7         1000       
   Water     39              900          1000       
   Soil      60.9            1.8e+003     1000       
   Sediment  0.085           8.1e+003     0          
     Persistence Time: 1.08e+003 hr




                    

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