ChemSpider 2D Image | Dimethyl 2-{[(2-oxo-2H-chromen-3-yl)carbonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate | C21H17NO7S

Dimethyl 2-{[(2-oxo-2H-chromen-3-yl)carbonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate

  • Molecular FormulaC21H17NO7S
  • Average mass427.427 Da
  • Monoisotopic mass427.072571 Da
  • ChemSpider ID2068814

More details:

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

2-{[(2-Oxo-2H-chromén-3-yl)carbonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophène-3,4-dicarboxylate de diméthyle [French] [ACD/IUPAC Name]
4H-Cyclopenta[b]thiophene-3,4-dicarboxylic acid, 5,6-dihydro-2-[[(2-oxo-2H-1-benzopyran-3-yl)carbonyl]amino]-, dimethyl ester [ACD/Index Name]
Dimethyl 2-{[(2-oxo-2H-chromen-3-yl)carbonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate [ACD/IUPAC Name]
Dimethyl-2-{[(2-oxo-2H-chromen-3-yl)carbonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophen-3,4-dicarboxylat [German] [ACD/IUPAC Name]
302802-67-1 [RN]
AC1MDGN0
AGN-PC-0JZUTJ
CBKinase1_001236
CBKinase1_013636
dimethyl 2-(2-oxo-2H-chromene-3-carboxamido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
More...

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

AF-399/13428143 [DBID]
BAS 01292123 [DBID]
BIM-0039941.P001 [DBID]
CBMicro_039982 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 668.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.2±3.0 kJ/mol
    Flash Point: 358.0±31.5 °C
    Index of Refraction: 1.664
    Molar Refractivity: 106.8±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.41
    ACD/LogD (pH 5.5): 3.62
    ACD/BCF (pH 5.5): 331.77
    ACD/KOC (pH 5.5): 2218.30
    ACD/LogD (pH 7.4): 3.62
    ACD/BCF (pH 7.4): 331.65
    ACD/KOC (pH 7.4): 2217.50
    Polar Surface Area: 136 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 68.8±3.0 dyne/cm
    Molar Volume: 287.8±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.45E-014  (Modified Grain method)
    Subcooled liquid VP: 3.25E-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):  17.31
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.132 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.421E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -16.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3861
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4713  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9863  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5925
   Biowin6 (MITI Non-Linear Model):   0.3391
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1538
 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):  4.33E-009 Pa (3.25E-011 mm Hg)
  Log Koa (Koawin est  ): 18.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  692 
       Octanol/air (Koa) model:  7.41E+005 
   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 = 213.1935 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.602 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  1.244E+004
      Log Koc:  4.095 

 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 = 1.173 (BCF = 14.88)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.553E+014  hours   (2.314E+013 days)
    Half-Life from Model Lake : 6.057E+015  hours   (2.524E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       9.23e-007       1.1          1000       
   Water     16.8            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  0.121           8.1e+003     0          
     Persistence Time: 1.62e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement