ChemSpider 2D Image | 5-{[3-(Methoxycarbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino}-5-oxopentanoic acid | C14H17NO5S

5-{[3-(Methoxycarbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino}-5-oxopentanoic acid

  • Molecular FormulaC14H17NO5S
  • Average mass311.353 Da
  • Monoisotopic mass311.082733 Da
  • ChemSpider ID3527582

More details:

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

4H-Cyclopenta[b]thiophene-3-carboxylic acid, 2-[(4-carboxy-1-oxobutyl)amino]-5,6-dihydro-, 3-methyl ester [ACD/Index Name]
5-{[3-(Methoxycarbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino}-5-oxopentanoic acid [ACD/IUPAC Name]
5-{[3-(Methoxycarbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino}-5-oxopentansäure [German] [ACD/IUPAC Name]
Acide 5-{[3-(méthoxycarbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophén-2-yl]amino}-5-oxopentanoïque [French] [ACD/IUPAC Name]
2-(4-Carboxy-butyrylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid methyl ester
4-{N-[3-(methoxycarbonyl)-4,5,6-trihydrocyclopenta[2,1-d]thiophen-2-yl]carbamoyl}butanoic acid
5-[(3-METHOXYCARBONYL-5,6-DIHYDRO-4H-CYCLOPENTA[B]THIOPHEN-2-YL)AMINO]-5-OXOPENTANOIC ACID
MFCD02254180

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

EU-0083177 [DBID]
MLS000521497 [DBID]
SMR000131905 [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: 612.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.6±3.0 kJ/mol
Flash Point: 324.4±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: 2.78
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 6.26
ACD/KOC (pH 5.5): 68.21
ACD/LogD (pH 7.4): -0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.07
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 =  68.3407 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.878 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 :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  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       3.76         1000       
   Water     18.9            360          1000       
   Soil      81              720          1000       
   Sediment  0.124           3.24e+003    0          
     Persistence Time: 750 hr

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