ChemSpider 2D Image | Ethyl 2-{[3-(5-ethyl-2-furyl)propanoyl]amino}-4,5-dimethylthiophene-3-carboxylate | C18H23NO4S

Ethyl 2-{[3-(5-ethyl-2-furyl)propanoyl]amino}-4,5-dimethylthiophene-3-carboxylate

  • Molecular FormulaC18H23NO4S
  • Average mass349.444 Da
  • Monoisotopic mass349.134766 Da
  • ChemSpider ID820474

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

2-{[3-(5-Éthyl-2-furyl)propanoyl]amino}-4,5-diméthyl-3-thiophènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-thiophenecarboxylic acid, 2-[[3-(5-ethyl-2-furanyl)-1-oxopropyl]amino]-4,5-dimethyl-, ethyl ester [ACD/Index Name]
Ethyl 2-{[3-(5-ethyl-2-furyl)propanoyl]amino}-4,5-dimethylthiophene-3-carboxylate
Ethyl-2-{[3-(5-ethyl-2-furyl)propanoyl]amino}-4,5-dimethyl-3-thiophencarboxylat [German] [ACD/IUPAC Name]
2-[3-(5-Ethyl-furan-2-yl)-propionylamino]-4,5-dimethyl-thiophene-3-carboxylic acid ethyl ester
708289-28-5 [RN]
ethyl 2-(3-(5-ethylfuran-2-yl)propanamido)-4,5-dimethylthiophene-3-carboxylate
ethyl 2-[3-(5-ethyl(2-furyl))propanoylamino]-4,5-dimethylthiophene-3-carboxylate
ethyl 2-[3-(5-ethylfuran-2-yl)propanamido]-4,5-dimethylthiophene-3-carboxylate
ethyl 2-[3-(5-ethylfuran-2-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3889/0165385 [DBID]
MLS000537749 [DBID]
SMR000143987 [DBID]
ZINC00540546 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 509.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.0±3.0 kJ/mol
    Flash Point: 261.9±30.1 °C
    Index of Refraction: 1.572
    Molar Refractivity: 95.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.43
    ACD/LogD (pH 5.5): 4.80
    ACD/BCF (pH 5.5): 2625.02
    ACD/KOC (pH 5.5): 9750.14
    ACD/LogD (pH 7.4): 4.80
    ACD/BCF (pH 7.4): 2625.02
    ACD/KOC (pH 7.4): 9750.14
    Polar Surface Area: 97 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 45.2±3.0 dyne/cm
    Molar Volume: 291.8±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) =  4.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.06E-010  (Modified Grain method)
    Subcooled liquid VP: 3.75E-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):  0.3715
       log Kow used: 4.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8764 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.025E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.95  (KowWin est)
  Log Kaw used:  -9.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.600
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1842
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2135  (months      )
   Biowin4 (Primary Survey Model) :   3.5038  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2305
   Biowin6 (MITI Non-Linear Model):   0.0614
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8451
 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):  5E-006 Pa (3.75E-008 mm Hg)
  Log Koa (Koawin est  ): 14.600
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.6 
       Octanol/air (Koa) model:  97.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.9278 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.665 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6571
      Log Koc:  3.818 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.110 (BCF = 1288)
       log Kow used: 4.95 (estimated)

 Volatilization from Water:
    Henry LC:  5.47E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.001E+008  hours   (8.337E+006 days)
    Half-Life from Model Lake : 2.183E+009  hours   (9.095E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              76.05  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.39  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       0.000712        1.33         1000       
   Water     6.42            1.44e+003    1000       
   Soil      76              2.88e+003    1000       
   Sediment  17.6            1.3e+004     0          
     Persistence Time: 3.39e+003 hr

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