ChemSpider 2D Image | Dimethyl 2-[(butoxycarbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate | C16H21NO6S

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

  • Molecular FormulaC16H21NO6S
  • Average mass355.406 Da
  • Monoisotopic mass355.108948 Da
  • ChemSpider ID2069618

More details:

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

2-[(Butoxycarbonyl)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-[(butoxycarbonyl)amino]-5,6-dihydro-, dimethyl ester [ACD/Index Name]
Dimethyl 2-[(butoxycarbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate [ACD/IUPAC Name]
Dimethyl-2-[(butoxycarbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophen-3,4-dicarboxylat [German] [ACD/IUPAC Name]
3,4-dimethyl 2-[(butoxycarbonyl)amino]-4H,5H,6H-cyclopenta[b]thiophene-3,4-dicarboxylate
370852-42-9 [RN]
dimethyl 2-(butoxycarbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3,4-dicarboxylate
methyl 2-(butoxycarbonylamino)-3-(methoxycarbonyl)-4,5,6-trihydrocyclopenta[3,2-b]thiophene-4-carboxylate

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 432.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.9±3.0 kJ/mol
    Flash Point: 215.5±28.7 °C
    Index of Refraction: 1.570
    Molar Refractivity: 89.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.84
    ACD/LogD (pH 5.5): 4.21
    ACD/BCF (pH 5.5): 925.54
    ACD/KOC (pH 5.5): 4623.25
    ACD/LogD (pH 7.4): 4.21
    ACD/BCF (pH 7.4): 925.54
    ACD/KOC (pH 7.4): 4623.23
    Polar Surface Area: 119 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 53.6±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-007  (Modified Grain method)
    Subcooled liquid VP: 3.22E-006 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):  3.137
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.779 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.191E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -10.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.726
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2240
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7961  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1185  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4026
   Biowin6 (MITI Non-Linear Model):   0.3313
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3781
 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):  0.000429 Pa (3.22E-006 mm Hg)
  Log Koa (Koawin est  ): 14.726
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00699 
       Octanol/air (Koa) model:  131 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.202 
       Mackay model           :  0.359 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.7917 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.609 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.28 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  215.3
      Log Koc:  2.333 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.021E-002  L/mol-sec
  Kb Half-Life at pH 8:     100.008  days   
  Kb Half-Life at pH 7:       2.738  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.242 (BCF = 174.6)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.631E+009  hours   (1.513E+008 days)
    Half-Life from Model Lake : 3.961E+010  hours   (1.65E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       6.86e-006       1.22         1000       
   Water     15.8            360          1000       
   Soil      82.8            720          1000       
   Sediment  1.37            3.24e+003    0          
     Persistence Time: 792 hr

    Click to predict properties on the Chemicalize site


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