ChemSpider 2D Image | ({2-[(5-methylisoxazol-3-yl)amino]-2-oxoethyl}thio)acetic acid | C8H10N2O4S

({2-[(5-methylisoxazol-3-yl)amino]-2-oxoethyl}thio)acetic acid

  • Molecular FormulaC8H10N2O4S
  • Average mass230.241 Da
  • Monoisotopic mass230.036133 Da
  • ChemSpider ID302337

More details:

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

({2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl}sulfanyl)acetic acid [ACD/IUPAC Name]
({2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl}sulfanyl)essigsäure [German] [ACD/IUPAC Name]
({2-[(5-methylisoxazol-3-yl)amino]-2-oxoethyl}thio)acetic acid
2-({[(5-methyl-1,2-oxazol-3-yl)carbamoyl]methyl}sulfanyl)acetic acid
2-({2-[(5-methylisoxazol-3-yl)amino]-2-oxoethyl}thio)acetic acid
436091-57-5 [RN]
Acetic acid, 2-[[2-[(5-methyl-3-isoxazolyl)amino]-2-oxoethyl]thio]- [ACD/Index Name]
Acide ({2-[(5-méthyl-1,2-oxazol-3-yl)amino]-2-oxoéthyl}sulfanyl)acétique [French] [ACD/IUPAC Name]
MFCD00096559 [MDL number]
[(5-Methyl-isoxazol-3-ylcarbamoyl)-methylsulfanyl]-acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03576746 [DBID]
Maybridge3_001074 [DBID]
NSC372774 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 521.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.7±3.0 kJ/mol
Flash Point: 269.5±30.1 °C
Index of Refraction: 1.615
Molar Refractivity: 54.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.13
ACD/LogD (pH 5.5): -1.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 118 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 67.8±3.0 dyne/cm
Molar Volume: 156.4±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) =  -0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.72E-008  (Modified Grain method)
    Subcooled liquid VP: 1.52E-006 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):  1959
       log Kow used: -0.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4176e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.69E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.753E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.14  (KowWin est)
  Log Kaw used:  -15.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9754
   Biowin2 (Non-Linear Model)     :   0.9747
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9259  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0380  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4835
   Biowin6 (MITI Non-Linear Model):   0.3070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0398
 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):  0.000203 Pa (1.52E-006 mm Hg)
  Log Koa (Koawin est  ): 15.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0148 
       Octanol/air (Koa) model:  764 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.348 
       Mackay model           :  0.542 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.5638 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.780 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.445 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.12
      Log Koc:  1.046 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.14 (estimated)

 Volatilization from Water:
    Henry LC:  5.69E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.561E+014  hours   (6.505E+012 days)
    Half-Life from Model Lake : 1.703E+015  hours   (7.097E+013 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       2.28e-010       1.56         1000       
   Water     38.6            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr

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