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Search term: MF = 'C_{18}H_{17}NO_{5}S'
ChemSpider 2D Image | 2-{[3-(Ethoxycarbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl}benzoic acid | C18H17NO5S

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

  • Molecular FormulaC18H17NO5S
  • Average mass359.396 Da
  • Monoisotopic mass359.082733 Da
  • ChemSpider ID923327

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

2-{[3-(Ethoxycarbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl}benzoesäure [German] [ACD/IUPAC Name]
2-{[3-(Ethoxycarbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl}benzoic acid [ACD/IUPAC Name]
4H-Cyclopenta[b]thiophene-3-carboxylic acid, 2-[(2-carboxybenzoyl)amino]-5,6-dihydro-, 3-ethyl ester [ACD/Index Name]
Acide 2-{[3-(éthoxycarbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophén-2-yl]carbamoyl}benzoïque [French] [ACD/IUPAC Name]
2-((3-(ethoxycarbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl)benzoic acid
2-({[3-(ethoxycarbonyl)-5,6-dihydro-4H-cyclopenta[b]thien-2-yl]amino}carbonyl)benzoic acid
2-(2-Carboxy-benzoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid ethyl ester
2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]benzoic acid
312939-83-6 [RN]
AC1LLDLR
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/36648052 [DBID]
BAS 06104350 [DBID]
EU-0005500 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 514.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.8±3.0 kJ/mol
    Flash Point: 265.1±30.1 °C
    Index of Refraction: 1.669
    Molar Refractivity: 94.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.81
    ACD/LogD (pH 5.5): 2.50
    ACD/BCF (pH 5.5): 14.05
    ACD/KOC (pH 5.5): 55.15
    ACD/LogD (pH 7.4): 1.58
    ACD/BCF (pH 7.4): 1.69
    ACD/KOC (pH 7.4): 6.63
    Polar Surface Area: 121 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 65.9±3.0 dyne/cm
    Molar Volume: 253.8±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-012  (Modified Grain method)
    Subcooled liquid VP: 5.07E-010 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):  2.754
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.7821 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 :   8.15E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.657E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -14.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.337
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2470
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4291  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6343  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4813
   Biowin6 (MITI Non-Linear Model):   0.2394
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0933
 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):  6.76E-008 Pa (5.07E-010 mm Hg)
  Log Koa (Koawin est  ): 18.337
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  44.4 
       Octanol/air (Koa) model:  5.33E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.4314 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.992 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  95.43
      Log Koc:  1.980 

 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: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  8.15E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.362E+013  hours   (5.675E+011 days)
    Half-Life from Model Lake : 1.486E+014  hours   (6.19E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       1.7e-006        3.98         1000       
   Water     11.1            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.89            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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