ChemSpider 2D Image | Ethyl 2-[(cyclopropylcarbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate | C14H17NO3S

Ethyl 2-[(cyclopropylcarbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

  • Molecular FormulaC14H17NO3S
  • Average mass279.355 Da
  • Monoisotopic mass279.092926 Da
  • ChemSpider ID825265

More details:






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

2-[(Cyclopropylcarbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
4H-Cyclopenta[b]thiophene-3-carboxylic acid, 2-[(cyclopropylcarbonyl)amino]-5,6-dihydro-, ethyl ester [ACD/Index Name]
Ethyl 2-[(cyclopropylcarbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-[(cyclopropylcarbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophen-3-carboxylat [German] [ACD/IUPAC Name]
312528-55-5 [RN]
ethyl 2-(cyclopropanecarbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
ethyl 2-(cyclopropanecarboxamido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
ethyl 2-cyclopropaneamido-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
ethyl-2-cyclopropaneamido-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
MFCD01238260

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

BAS 06104320 [DBID]
EU-0037645 [DBID]
IFLab1_001379 [DBID]
ZINC00550483 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 510.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.2±3.0 kJ/mol
    Flash Point: 262.7±30.1 °C
    Index of Refraction: 1.648
    Molar Refractivity: 74.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.65
    ACD/LogD (pH 5.5): 3.48
    ACD/BCF (pH 5.5): 261.75
    ACD/KOC (pH 5.5): 1872.08
    ACD/LogD (pH 7.4): 3.48
    ACD/BCF (pH 7.4): 261.75
    ACD/KOC (pH 7.4): 1872.08
    Polar Surface Area: 84 Å2
    Polarizability: 29.6±0.5 10-24cm3
    Surface Tension: 65.1±3.0 dyne/cm
    Molar Volume: 204.8±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) =  3.52
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  437.96  (Adapted Stein & Brown method)
        Melting Pt (deg C):  183.62  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.16E-008  (Modified Grain method)
        Subcooled liquid VP: 9.76E-007 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):  16.07
           log Kow used: 3.52 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  89.769 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Thiophenes
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.59E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.941E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.52  (KowWin est)
      Log Kaw used:  -9.187  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.707
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1082
       Biowin2 (Non-Linear Model)     :   0.9991
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5181  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7420  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3615
       Biowin6 (MITI Non-Linear Model):   0.1935
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1777
     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):  0.00013 Pa (9.76E-007 mm Hg)
      Log Koa (Koawin est  ): 12.707
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0231 
           Octanol/air (Koa) model:  1.25 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.454 
           Mackay model           :  0.648 
           Octanol/air (Koa) model:  0.99 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  63.6497 E-12 cm3/molecule-sec
          Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.017 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.551 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  416.5
          Log Koc:  2.620 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
      Kb Half-Life at pH 8:     212.462  days   
      Kb Half-Life at pH 7:       5.817  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.007 (BCF = 101.7)
           log Kow used: 3.52 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.59E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.155E+007  hours   (2.564E+006 days)
        Half-Life from Model Lake : 6.714E+008  hours   (2.798E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:              13.49  percent
        Total biodegradation:        0.19  percent
        Total sludge adsorption:    13.31  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       0.00025         4.03         1000       
       Water     11.6            900          1000       
       Soil      87.5            1.8e+003     1000       
       Sediment  0.88            8.1e+003     0          
         Persistence Time: 1.84e+003 hr
    
    
    
    
                        

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