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ChemSpider 2D Image | Ethyl (2-{[(2-methoxyphenyl)acetyl]amino}-1,3-thiazol-4-yl)acetate | C16H18N2O4S

Ethyl (2-{[(2-methoxyphenyl)acetyl]amino}-1,3-thiazol-4-yl)acetate

  • Molecular FormulaC16H18N2O4S
  • Average mass334.390 Da
  • Monoisotopic mass334.098724 Da
  • ChemSpider ID811559

More details:

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

(2-{[2-(2-Méthoxyphényl)acétyl]amino}-1,3-thiazol-4-yl)acétate d'éthyle [French] [ACD/IUPAC Name]
4-Thiazoleacetic acid, 2-[[2-(2-methoxyphenyl)acetyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl (2-{[(2-methoxyphenyl)acetyl]amino}-1,3-thiazol-4-yl)acetate [ACD/IUPAC Name]
Ethyl-(2-{[(2-methoxyphenyl)acetyl]amino}-1,3-thiazol-4-yl)acetat [German] [ACD/IUPAC Name]
{2-[2-(2-Methoxy-phenyl)-acetylamino]-thiazol-4-yl}-acetic acid ethyl ester
349438-79-5 [RN]
ethyl 2-[2-[[2-(2-methoxyphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate

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

ZINC00523050 [DBID]
ZINC01256170 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.601
    Molar Refractivity: 88.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.73
    ACD/LogD (pH 5.5): 2.63
    ACD/BCF (pH 5.5): 58.55
    ACD/KOC (pH 5.5): 640.88
    ACD/LogD (pH 7.4): 2.62
    ACD/BCF (pH 7.4): 57.04
    ACD/KOC (pH 7.4): 624.34
    Polar Surface Area: 106 Å2
    Polarizability: 35.2±0.5 10-24cm3
    Surface Tension: 52.6±3.0 dyne/cm
    Molar Volume: 259.2±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-010  (Modified Grain method)
    Subcooled liquid VP: 3.18E-008 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):  13.75
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.819 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.31E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.062E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -14.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2139
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3384  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7397  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3629
   Biowin6 (MITI Non-Linear Model):   0.1607
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2358
 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):  4.24E-006 Pa (3.18E-008 mm Hg)
  Log Koa (Koawin est  ): 17.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.708 
       Octanol/air (Koa) model:  1.36E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.8948 E-12 cm3/molecule-sec
      Half-Life =     0.346 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.154 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  987.9
      Log Koc:  2.995 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.026E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.599  days   
  Kb Half-Life at pH 7:       1.084  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.777 (BCF = 59.9)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  7.31E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.465E+013  hours   (6.103E+011 days)
    Half-Life from Model Lake : 1.598E+014  hours   (6.657E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       2.19e-008       8.31         1000       
   Water     12.2            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.457           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


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