ChemSpider 2D Image | Ethyl 4-(5-methyl-2-furyl)-2-({[2-(2-oxo-1,3-benzoxazol-3(2H)-yl)acetoxy]acetyl}amino)-3-thiophenecarboxylate | C23H20N2O8S

Ethyl 4-(5-methyl-2-furyl)-2-({[2-(2-oxo-1,3-benzoxazol-3(2H)-yl)acetoxy]acetyl}amino)-3-thiophenecarboxylate

  • Molecular FormulaC23H20N2O8S
  • Average mass484.478 Da
  • Monoisotopic mass484.094025 Da
  • ChemSpider ID10900426

More details:

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

3(2H)-Benzoxazoleacetic acid, 2-oxo-, 2-[[3-(ethoxycarbonyl)-4-(5-methyl-2-furanyl)-2-thienyl]amino]-2-oxoethyl ester [ACD/Index Name]
4-(5-Méthyl-2-furyl)-2-({2-[2-(2-oxo-1,3-benzoxazol-3(2H)-yl)acétoxy]acétyl}amino)-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-(5-methyl-2-furyl)-2-({[2-(2-oxo-1,3-benzoxazol-3(2H)-yl)acetoxy]acetyl}amino)-3-thiophenecarboxylate [ACD/IUPAC Name]
Ethyl-4-(5-methyl-2-furyl)-2-({[2-(2-oxo-1,3-benzoxazol-3(2H)-yl)acetoxy]acetyl}amino)-3-thiophencarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.627
Molar Refractivity: 120.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 591.28
ACD/KOC (pH 5.5): 3354.70
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 591.24
ACD/KOC (pH 7.4): 3354.43
Polar Surface Area: 153 Å2
Polarizability: 47.8±0.5 10-24cm3
Surface Tension: 61.1±3.0 dyne/cm
Molar Volume: 340.4±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  678.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6E-016  (Modified Grain method)
    Subcooled liquid VP: 6.27E-013 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):  0.4856
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22356 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.877E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -12.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2096
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2332  (months      )
   Biowin4 (Primary Survey Model) :   3.9372  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2891
   Biowin6 (MITI Non-Linear Model):   0.0569
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4295
 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):  8.36E-011 Pa (6.27E-013 mm Hg)
  Log Koa (Koawin est  ): 16.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.59E+004 
       Octanol/air (Koa) model:  3.08E+003 
   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 = 103.2590 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.243 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  985.7
      Log Koc:  2.994 

 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 = 2.247 (BCF = 176.4)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.763E+010  hours   (4.068E+009 days)
    Half-Life from Model Lake : 1.065E+012  hours   (4.438E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       0.0457          2.49         1000       
   Water     12              1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  2.37            1.3e+004     0          
     Persistence Time: 1.93e+003 hr

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