ChemSpider 2D Image | Dimethyl 2-[(4-phenoxybutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate | C21H23NO6S

Dimethyl 2-[(4-phenoxybutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate

  • Molecular FormulaC21H23NO6S
  • Average mass417.475 Da
  • Monoisotopic mass417.124603 Da
  • ChemSpider ID2069423

More details:

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

2-[(4-Phénoxybutanoyl)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-[(1-oxo-4-phenoxybutyl)amino]-, dimethyl ester [ACD/Index Name]
Dimethyl 2-[(4-phenoxybutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate [ACD/IUPAC Name]
Dimethyl-2-[(4-phenoxybutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophen-3,4-dicarboxylat [German] [ACD/IUPAC Name]
3,4-dimethyl 2-(4-phenoxybutanamido)-4H,5H,6H-cyclopenta[b]thiophene-3,4-dicarboxylate
303033-09-2 [RN]
dimethyl 2-(4-phenoxybutanamido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
dimethyl 2-(4-phenoxybutanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
methyl 3-(methoxycarbonyl)-2-(4-phenoxybutanoylamino)-4,5,6-trihydrocyclopenta[3,2-b]thiophene-4-carboxylate

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

BAS 01833642 [DBID]
BIM-0030459.P001 [DBID]
CBMicro_030457 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 613.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.1±3.0 kJ/mol
    Flash Point: 324.8±31.5 °C
    Index of Refraction: 1.604
    Molar Refractivity: 109.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.94
    ACD/LogD (pH 5.5): 4.02
    ACD/BCF (pH 5.5): 671.81
    ACD/KOC (pH 5.5): 3675.73
    ACD/LogD (pH 7.4): 4.02
    ACD/BCF (pH 7.4): 671.81
    ACD/KOC (pH 7.4): 3675.73
    Polar Surface Area: 119 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 56.3±3.0 dyne/cm
    Molar Volume: 318.0±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.81E-012  (Modified Grain method)
    Subcooled liquid VP: 1.47E-009 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):  1.073
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9022 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.998E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -13.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4766
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3170  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8537  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6239
   Biowin6 (MITI Non-Linear Model):   0.4692
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1266
 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):  1.96E-007 Pa (1.47E-009 mm Hg)
  Log Koa (Koawin est  ): 17.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.3 
       Octanol/air (Koa) model:  1.78E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.9714 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.246 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1747
      Log Koc:  3.242 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.995E-002  L/mol-sec
  Kb Half-Life at pH 8:     100.335  days   
  Kb Half-Life at pH 7:       2.747  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.318 (BCF = 207.8)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.272E+012  hours   (1.78E+011 days)
    Half-Life from Model Lake : 4.661E+013  hours   (1.942E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       1.92e-006       2.49         1000       
   Water     11              900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  2.16            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement