ChemSpider 2D Image | N-{3-[(2-Methoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl}-2-furamide | C20H18N2O4S

N-{3-[(2-Methoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl}-2-furamide

  • Molecular FormulaC20H18N2O4S
  • Average mass382.433 Da
  • Monoisotopic mass382.098724 Da
  • ChemSpider ID900284

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

4H-Cyclopenta[b]thiophene-3-carboxamide, 2-[(2-furanylcarbonyl)amino]-5,6-dihydro-N-(2-methoxyphenyl)- [ACD/Index Name]
N-{3-[(2-Methoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl}-2-furamid [German] [ACD/IUPAC Name]
N-{3-[(2-Methoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl}-2-furamide [ACD/IUPAC Name]
N-{3-[(2-Méthoxyphényl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophén-2-yl}-2-furamide [French] [ACD/IUPAC Name]
[2-(2-furylcarbonylamino)(4,5,6-trihydrocyclopenta[1,2-b]thiophen-3-yl)]-N-(2- methoxyphenyl)carboxamide
[2-(2-furylcarbonylamino)(4,5,6-trihydrocyclopenta[1,2-b]thiophen-3-yl)]-N-(2-methoxyphenyl)carboxamide
329935-27-5 [RN]
AC1LKTSJ
AGN-PC-0JZU62
Furan-2-carboxylic acid [3-(2-methoxy-phenylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-amide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/34090111 [DBID]
BAS 00486969 [DBID]
MLS000107361 [DBID]
SMR000111732 [DBID]
ZINC00727189 [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: 447.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.6±3.0 kJ/mol
    Flash Point: 224.7±28.7 °C
    Index of Refraction: 1.697
    Molar Refractivity: 104.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.26
    ACD/LogD (pH 5.5): 4.29
    ACD/BCF (pH 5.5): 1069.16
    ACD/KOC (pH 5.5): 5126.01
    ACD/LogD (pH 7.4): 4.29
    ACD/BCF (pH 7.4): 1069.22
    ACD/KOC (pH 7.4): 5126.29
    Polar Surface Area: 109 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 62.6±3.0 dyne/cm
    Molar Volume: 272.5±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.71E-014  (Modified Grain method)
    Subcooled liquid VP: 2.23E-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):  3.062
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.069563 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.740E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -12.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2270
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0378  (months      )
   Biowin4 (Primary Survey Model) :   3.6469  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0108
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2328
 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):  2.97E-009 Pa (2.23E-011 mm Hg)
  Log Koa (Koawin est  ): 16.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E+003 
       Octanol/air (Koa) model:  2.62E+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 = 203.2044 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.632 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    :  6390
      Log Koc:  3.805 

 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 = 2.103 (BCF = 126.7)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  1E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.145E+011  hours   (4.771E+009 days)
    Half-Life from Model Lake : 1.249E+012  hours   (5.204E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       0.00322         1.26         1000       
   Water     9.42            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.15            1.3e+004     0          
     Persistence Time: 2.68e+003 hr

    Click to predict properties on the Chemicalize site


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