ChemSpider 2D Image | 2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl 3-(2-naphthylsulfonyl)propanoate | C19H18N2O6S

2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl 3-(2-naphthylsulfonyl)propanoate

  • Molecular FormulaC19H18N2O6S
  • Average mass402.421 Da
  • Monoisotopic mass402.088562 Da
  • ChemSpider ID2415726

More details:

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

2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl 3-(2-naphthylsulfonyl)propanoate [ACD/IUPAC Name]
2-[(5-Methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl-3-(2-naphthylsulfonyl)propanoat [German] [ACD/IUPAC Name]
3-(2-Naphtylsulfonyl)propanoate de 2-[(5-méthyl-1,2-oxazol-3-yl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
Propanoic acid, 3-(2-naphthalenylsulfonyl)-, 2-[(5-methyl-3-isoxazolyl)amino]-2-oxoethyl ester [ACD/Index Name]
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-naphthalen-2-ylsulfonylpropanoate
2-((5-methylisoxazol-3(2H)-ylidene)amino)-2-oxoethyl 3-(naphthalen-2-ylsulfonyl)propanoate
2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl 3-(naphthalen-2-ylsulfonyl)propanoate
2-[(5-methylisoxazol-3-yl)amino]-2-oxoethyl 3-(2-naphthylsulfonyl)propanoate
3-(Naphthalene-2-sulfonyl)-propionic acid (5-methyl-isoxazol-3-ylcarbamoyl)-methyl ester
774556-86-4 [RN]

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

BAS 13109817 [DBID]
ZINC04512397 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 730.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 106.6±3.0 kJ/mol
    Flash Point: 395.5±32.9 °C
    Index of Refraction: 1.622
    Molar Refractivity: 101.5±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.56
    ACD/LogD (pH 5.5): 1.97
    ACD/BCF (pH 5.5): 18.47
    ACD/KOC (pH 5.5): 280.60
    ACD/LogD (pH 7.4): 1.97
    ACD/BCF (pH 7.4): 18.46
    ACD/KOC (pH 7.4): 280.52
    Polar Surface Area: 124 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 62.6±3.0 dyne/cm
    Molar Volume: 288.1±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) =  1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-013  (Modified Grain method)
    Subcooled liquid VP: 6.92E-011 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):  226.6
       log Kow used: 1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  292.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.370E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (KowWin est)
  Log Kaw used:  -15.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9950
   Biowin2 (Non-Linear Model)     :   0.9905
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3210  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6330  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2407
   Biowin6 (MITI Non-Linear Model):   0.0391
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6172
 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):  9.23E-009 Pa (6.92E-011 mm Hg)
  Log Koa (Koawin est  ): 17.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  325 
       Octanol/air (Koa) model:  4.62E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.4717 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.771 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6611
      Log Koc:  3.820 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.507E-001  L/mol-sec
  Kb Half-Life at pH 8:      31.995  days   
  Kb Half-Life at pH 7:     319.950  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.306 (BCF = 2.023)
       log Kow used: 1.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.432E+014  hours   (1.847E+013 days)
    Half-Life from Model Lake : 4.835E+015  hours   (2.015E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       7.36e-007       1.54         1000       
   Water     36.3            900          1000       
   Soil      63.6            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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