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Search term: MF = 'C_{21}H_{27}NO_{5}S'
ChemSpider 2D Image | 3,4-Dimethyl-6-{[3-(propoxycarbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl}-3-cyclohexene-1-carboxylic acid | C21H27NO5S

3,4-Dimethyl-6-{[3-(propoxycarbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl}-3-cyclohexene-1-carboxylic acid

  • Molecular FormulaC21H27NO5S
  • Average mass405.508 Da
  • Monoisotopic mass405.160980 Da
  • ChemSpider ID2205868

More details:

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

3,4-Dimethyl-6-{[3-(propoxycarbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl}-3-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
3,4-Dimethyl-6-{[3-(propoxycarbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl}-3-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
4H-Cyclopenta[b]thiophene-3-carboxylic acid, 2-[[(6-carboxy-3,4-dimethyl-3-cyclohexen-1-yl)carbonyl]amino]-5,6-dihydro-, 3-propyl ester [ACD/Index Name]
Acide 3,4-diméthyl-6-{[3-(propoxycarbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophén-2-yl]carbamoyl}-3-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]
2-[(6-Carboxy-3,4-dimethyl-cyclohex-3-enecarbonyl)-amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid propyl ester
3,4-dimethyl-6-((3-(propoxycarbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl)cyclohex-3-enecarboxylic acid
3,4-dimethyl-6-({[3-(propoxycarbonyl)-5,6-dihydro-4H-cyclopenta[b]thien-2-yl]amino}carbonyl)-3-cyclohexene-1-carboxylic acid
3,4-dimethyl-6-{[3-(propoxycarbonyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl}cyclohex-3-ene-1-carboxylic acid
3,4-dimethyl-6-{N-[3-(propoxycarbonyl)(4,5,6-trihydrocyclopenta[1,2-d]thiophen-2-yl)]carbamoyl}cyclohex-3-enecarboxylic acid
445239-80-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41025096 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 647.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 100.3±3.0 kJ/mol
    Flash Point: 345.4±31.5 °C
    Index of Refraction: 1.600
    Molar Refractivity: 108.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.78
    ACD/LogD (pH 5.5): 4.04
    ACD/BCF (pH 5.5): 329.00
    ACD/KOC (pH 5.5): 920.97
    ACD/LogD (pH 7.4): 2.27
    ACD/BCF (pH 7.4): 5.59
    ACD/KOC (pH 7.4): 15.64
    Polar Surface Area: 121 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 55.5±3.0 dyne/cm
    Molar Volume: 316.0±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) =  5.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.41E-013  (Modified Grain method)
    Subcooled liquid VP: 1.4E-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):  0.0525
       log Kow used: 5.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2188 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 :   7.93E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.482E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.54  (KowWin est)
  Log Kaw used:  -13.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.029
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1209
   Biowin2 (Non-Linear Model)     :   0.9970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6039  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9456  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2300
   Biowin6 (MITI Non-Linear Model):   0.0267
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0846
 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):  1.87E-008 Pa (1.4E-010 mm Hg)
  Log Koa (Koawin est  ): 19.029
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  161 
       Octanol/air (Koa) model:  2.62E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 189.6833 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.677 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   120.000000 E-17 cm3/molecule-sec
      Half-Life =     0.010 Days (at 7E11 mol/cm3)
      Half-Life =     13.752 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  1154
      Log Koc:  3.062 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.750 (BCF = 5.623)
       log Kow used: 5.54 (estimated)

 Volatilization from Water:
    Henry LC:  7.93E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.487E+012  hours   (6.195E+010 days)
    Half-Life from Model Lake : 1.622E+013  hours   (6.758E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              88.76  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.02  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       4.21e-005       0.196        1000       
   Water     5.25            900          1000       
   Soil      58.5            1.8e+003     1000       
   Sediment  36.2            8.1e+003     0          
     Persistence Time: 2.79e+003 hr

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