ChemSpider 2D Image | methyl 5-aminoisoxazole-4-carboxylate | C5H6N2O3

methyl 5-aminoisoxazole-4-carboxylate

  • Molecular FormulaC5H6N2O3
  • Average mass142.113 Da
  • Monoisotopic mass142.037842 Da
  • ChemSpider ID3715723

More details:

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

145798-74-9 [RN]
4-Isoxazolecarboxylic acid, 5-amino-, methyl ester [ACD/Index Name]
5-Amino-1,2-oxazole-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-amino-1,2-oxazole-4-carboxylate [ACD/IUPAC Name]
methyl 5-aminoisoxazole-4-carboxylate
Methyl-5-amino-1,2-oxazol-4-carboxylat [German] [ACD/IUPAC Name]
MFCD02936655 [MDL number]
[145798-74-9] [RN]
4-(hydroxymethyl)-3-[(4-nitrophenyl)methyl]-1H-imidazole-2-thione
4-Isoxazolecarboxylic acid, 5-amino-, methyl ester (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0029391 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 279.5±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.8±3.0 kJ/mol
    Flash Point: 122.9±21.8 °C
    Index of Refraction: 1.531
    Molar Refractivity: 32.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.63
    ACD/LogD (pH 5.5): 0.53
    ACD/BCF (pH 5.5): 1.48
    ACD/KOC (pH 5.5): 46.18
    ACD/LogD (pH 7.4): 0.53
    ACD/BCF (pH 7.4): 1.48
    ACD/KOC (pH 7.4): 46.18
    Polar Surface Area: 78 Å2
    Polarizability: 12.9±0.5 10-24cm3
    Surface Tension: 53.8±3.0 dyne/cm
    Molar Volume: 105.6±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) =  -0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0216  (Modified Grain method)
    Subcooled liquid VP: 0.041 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):  4.515e+005
       log Kow used: -0.87 (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 :   1.29E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.946E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.87  (KowWin est)
  Log Kaw used:  -8.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6203
   Biowin2 (Non-Linear Model)     :   0.9594
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8904  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7633  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4840
   Biowin6 (MITI Non-Linear Model):   0.4458
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5551
 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):  5.47 Pa (0.041 mm Hg)
  Log Koa (Koawin est  ): 7.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.49E-007 
       Octanol/air (Koa) model:  6.28E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.98E-005 
       Mackay model           :  4.39E-005 
       Octanol/air (Koa) model:  0.000502 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5151 E-12 cm3/molecule-sec
      Half-Life =     3.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.515 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.19E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.61
      Log Koc:  1.065 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.411E+006  hours   (2.254E+005 days)
    Half-Life from Model Lake : 5.903E+007  hours   (2.459E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.00304         73           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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