ChemSpider 2D Image | Ethyl 2-aminooxazole-4-carboxylate | C6H8N2O3

Ethyl 2-aminooxazole-4-carboxylate

  • Molecular FormulaC6H8N2O3
  • Average mass156.139 Da
  • Monoisotopic mass156.053497 Da
  • ChemSpider ID282901

More details:






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

177760-52-0 [RN]
2-Amino-1,3-oxazole-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Oxazolecarboxylic acid, 2-amino-, ethyl ester [ACD/Index Name]
Ethyl 2-amino-1,3-oxazole-4-carboxylate [ACD/IUPAC Name]
Ethyl 2-aminooxazole-4-carboxylate
Ethyl-2-amino-1,3-oxazol-4-carboxylat [German] [ACD/IUPAC Name]
(R)-cyclopropyl(p-tolyl)methanamine
[177760-52-0] [RN]
2-Amino-4-(ethoxycarbonyl)-1,3-oxazole
2-Amino-4-ethoxycarbonyloxazole
More...

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

MFCD06659907 [DBID]
CCRIS 4693 [DBID]
NSC263857 [DBID]
ZINC01558624 [DBID]
  • Experimental Physico-chemical Properties

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

Density: 1.3±0.1 g/cm3
Boiling Point: 282.9±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.2±3.0 kJ/mol
Flash Point: 124.9±25.1 °C
Index of Refraction: 1.523
Molar Refractivity: 37.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.33
ACD/LogD (pH 5.5): 0.35
ACD/BCF (pH 5.5): 1.08
ACD/KOC (pH 5.5): 36.73
ACD/LogD (pH 7.4): 0.35
ACD/BCF (pH 7.4): 1.08
ACD/KOC (pH 7.4): 36.80
Polar Surface Area: 78 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 122.1±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) =  0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00695  (Modified Grain method)
    Subcooled liquid VP: 0.0167 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):  4.435e+004
       log Kow used: 0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.220E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.24  (KowWin est)
  Log Kaw used:  -9.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6136
   Biowin2 (Non-Linear Model)     :   0.9509
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8594  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7430  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4917
   Biowin6 (MITI Non-Linear Model):   0.4519
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5811
 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):  2.23 Pa (0.0167 mm Hg)
  Log Koa (Koawin est  ): 9.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35E-006 
       Octanol/air (Koa) model:  0.00049 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.87E-005 
       Mackay model           :  0.000108 
       Octanol/air (Koa) model:  0.0377 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.0311 E-12 cm3/molecule-sec
      Half-Life =     2.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.511 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.82E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.98
      Log Koc:  1.322 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.435E+007  hours   (1.431E+006 days)
    Half-Life from Model Lake : 3.747E+008  hours   (1.561E+007 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       0.000497        51           1000       
   Water     38.1            360          1000       
   Soil      61.8            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 585 hr




                    

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