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

Dimethyl 2-{[(3,4-dimethylphenoxy)acetyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate

  • Molecular FormulaC21H23NO6S
  • Average mass417.475 Da
  • Monoisotopic mass417.124603 Da
  • ChemSpider ID2068750

More details:

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

2-{[2-(3,4-Diméthylphénoxy)acétyl]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, 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-5,6-dihydro-, dimethyl ester [ACD/Index Name]
Dimethyl 2-{[(3,4-dimethylphenoxy)acetyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate [ACD/IUPAC Name]
Dimethyl-2-{[(3,4-dimethylphenoxy)acetyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophen-3,4-dicarboxylat [German] [ACD/IUPAC Name]
370848-01-4 [RN]
AAGHVUIKWXFKKL-UHFFFAOYSA-N
dimethyl 2-(2-(3,4-dimethylphenoxy)acetamido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
DIMETHYL 2-[[2-(3,4-DIMETHYLPHENOXY)ACETYL]AMINO]-5,6-DIHYDRO-4H-CYCLOPENTA[B]THIOPHENE-3,4-DICARBOXYLATE
methyl 2-[2-(3,4-dimethylphenoxy)acetylamino]-3-(methoxycarbonyl)-4,5,6-trihydrocyclopenta[3,2-b]thiophene-4-carboxylate

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

AE-641/40793412 [DBID]
BAS 03752707 [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: 616.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.4±3.0 kJ/mol
    Flash Point: 326.7±31.5 °C
    Index of Refraction: 1.607
    Molar Refractivity: 109.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.26
    ACD/LogD (pH 5.5): 4.33
    ACD/BCF (pH 5.5): 1157.39
    ACD/KOC (pH 5.5): 5425.48
    ACD/LogD (pH 7.4): 4.33
    ACD/BCF (pH 7.4): 1157.38
    ACD/KOC (pH 7.4): 5425.42
    Polar Surface Area: 119 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 55.7±3.0 dyne/cm
    Molar Volume: 317.5±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.82E-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):  0.3298
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0071 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.303E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -13.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.772
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4579
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1453  (months      )
   Biowin4 (Primary Survey Model) :   3.7118  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5916
   Biowin6 (MITI Non-Linear Model):   0.3525
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6962
 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  ): 17.772
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.3 
       Octanol/air (Koa) model:  1.45E+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 = 134.2115 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.956 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    :  1375
      Log Koc:  3.138 

 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 = 2.780 (BCF = 601.9)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.732E+011  hours   (3.638E+010 days)
    Half-Life from Model Lake : 9.526E+012  hours   (3.969E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       5.69e-006       1.91         1000       
   Water     7.63            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  7.89            1.3e+004     0          
     Persistence Time: 3.1e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement