ChemSpider 2D Image | Ethyl 2-[({[5-(2-furyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate | C20H21N3O5S2

Ethyl 2-[({[5-(2-furyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

  • Molecular FormulaC20H21N3O5S2
  • Average mass447.528 Da
  • Monoisotopic mass447.092255 Da
  • ChemSpider ID2826207

More details:

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

2-[(2-{[5-(2-Furyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acétyl)amino]-5,6,7,8-tétrahydro-4H-cyclohepta[b]thiophène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
4H-Cyclohepta[b]thiophene-3-carboxylic acid, 2-[[2-[[5-(2-furanyl)-1,3,4-oxadiazol-2-yl]thio]acetyl]amino]-5,6,7,8-tetrahydro-, ethyl ester [ACD/Index Name]
Ethyl 2-[({[5-(2-furyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-[({[5-(2-furyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-carboxylat [German] [ACD/IUPAC Name]
2-[2-(5-Furan-2-yl-[1,3,4]oxadiazol-2-ylsulfanyl)-acetylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid ethyl ester
ethyl 2-(2-((5-(furan-2-yl)-1,3,4-oxadiazol-2-yl)thio)acetamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
ethyl 2-[({[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
ethyl 2-[2-(5-(2-furyl)-1,3,4-oxadiazol-2-ylthio)acetylamino]-4,5,6,7,8-pentahydrocyclohepta[2,1-b]thiophene-3-carboxylate

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: 1.637
Molar Refractivity: 112.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.12
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1481.31
ACD/KOC (pH 5.5): 6473.62
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1481.27
ACD/KOC (pH 7.4): 6473.43
Polar Surface Area: 161 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 71.5±5.0 dyne/cm
Molar Volume: 314.0±5.0 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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-015  (Modified Grain method)
    Subcooled liquid VP: 3.43E-012 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):  0.6024
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.6638 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.682E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -15.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0282
   Biowin2 (Non-Linear Model)     :   0.9898
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1465  (months      )
   Biowin4 (Primary Survey Model) :   3.4994  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0772
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4774
 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):  4.57E-010 Pa (3.43E-012 mm Hg)
  Log Koa (Koawin est  ): 19.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.56E+003 
       Octanol/air (Koa) model:  1.87E+007 
   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 = 147.4106 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.871 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    :  3.565E+004
      Log Koc:  4.552 

 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 = 2.374 (BCF = 236.4)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  3.13E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.957E+014  hours   (1.649E+013 days)
    Half-Life from Model Lake : 4.317E+015  hours   (1.799E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       7.7e-006        1.74         1000       
   Water     8.5             1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.49            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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