ChemSpider 2D Image | 3-{[3-(ethoxycarbonyl)-4H,5H,6H-cyclopenta[b]thiophen-2-yl]carbamoyl}propanoic acid | C14H17NO5S

3-{[3-(ethoxycarbonyl)-4H,5H,6H-cyclopenta[b]thiophen-2-yl]carbamoyl}propanoic acid

  • Molecular FormulaC14H17NO5S
  • Average mass311.353 Da
  • Monoisotopic mass311.082733 Da
  • ChemSpider ID2750821

More details:






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

3-{[3-(ethoxycarbonyl)-4H,5H,6H-cyclopenta[b]thiophen-2-yl]carbamoyl}propanoic acid
314282-21-8 [RN]
4-{[3-(Ethoxycarbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino}-4-oxobutanoato [ACD/IUPAC Name]
4-{[3-(Ethoxycarbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino}-4-oxobutansäure [German] [ACD/IUPAC Name]
4H-Cyclopenta[b]thiophene-3-carboxylic acid, 2-[(3-carboxy-1-oxopropyl)amino]-5,6-dihydro-, 3-ethyl ester [ACD/Index Name]
Acide 4-{[3-(éthoxycarbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophén-2-yl]amino}-4-oxobutanoïque [French] [ACD/IUPAC Name]
[314282-21-8] [RN]
2-(3-Carboxy-propionylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid ethyl ester
3-{N-[3-(ethoxycarbonyl)-4,5,6-trihydrocyclopenta[1,2-d]thiophen-2-yl]carbamoyl}propanoic acid
4-((3-(Ethoxycarbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino)-4-oxobutanoic acid
More...

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

EU-0003844 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 600.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.9±3.0 kJ/mol
    Flash Point: 316.8±31.5 °C
    Index of Refraction: 1.619
    Molar Refractivity: 78.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.09
    ACD/LogD (pH 5.5): 1.67
    ACD/BCF (pH 5.5): 5.88
    ACD/KOC (pH 5.5): 59.73
    ACD/LogD (pH 7.4): -0.13
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 121 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 62.1±3.0 dyne/cm
    Molar Volume: 223.1±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) =  2.46
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  506.82  (Adapted Stein & Brown method)
        Melting Pt (deg C):  215.79  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.71E-010  (Modified Grain method)
        Subcooled liquid VP: 1.84E-008 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):  82.71
           log Kow used: 2.46 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1982.3 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters-acid
           Thiophenes-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.02E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.470E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.46  (KowWin est)
      Log Kaw used:  -14.083  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.543
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1657
       Biowin2 (Non-Linear Model)     :   0.9992
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8120  (weeks       )
       Biowin4 (Primary Survey Model) :   4.0814  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4944
       Biowin6 (MITI Non-Linear Model):   0.3316
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2616
     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):  2.45E-006 Pa (1.84E-008 mm Hg)
      Log Koa (Koawin est  ): 16.543
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.22 
           Octanol/air (Koa) model:  8.57E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.978 
           Mackay model           :  0.99 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  67.5400 E-12 cm3/molecule-sec
          Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.900 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  20.19
          Log Koc:  1.305 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 2.46 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.02E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.114E+012  hours   (2.131E+011 days)
        Half-Life from Model Lake : 5.579E+013  hours   (2.325E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.99  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.89  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       2.54e-007       3.8          1000       
       Water     18.9            360          1000       
       Soil      81              720          1000       
       Sediment  0.124           3.24e+003    0          
         Persistence Time: 750 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement