ChemSpider 2D Image | 2-{[3-(Ethoxycarbonyl)-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophen-2-yl]carbamoyl}cyclohexanecarboxylic acid | C22H31NO5S

2-{[3-(Ethoxycarbonyl)-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophen-2-yl]carbamoyl}cyclohexanecarboxylic acid

  • Molecular FormulaC22H31NO5S
  • Average mass421.550 Da
  • Monoisotopic mass421.192291 Da
  • ChemSpider ID3380501

More details:

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

2-{[3-(Ethoxycarbonyl)-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophen-2-yl]carbamoyl}cyclohexancarbonsäure [German] [ACD/IUPAC Name]
2-{[3-(Ethoxycarbonyl)-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophen-2-yl]carbamoyl}cyclohexanecarboxylic acid [ACD/IUPAC Name]
4H-Cyclonona[b]thiophene-3-carboxylic acid, 2-[[(2-carboxycyclohexyl)carbonyl]amino]-5,6,7,8,9,10-hexahydro-, 3-ethyl ester [ACD/Index Name]
Acide 2-{[3-(éthoxycarbonyl)-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophén-2-yl]carbamoyl}cyclohexanecarboxylique [French] [ACD/IUPAC Name]
2-((3-(ethoxycarbonyl)-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophen-2-yl)carbamoyl)cyclohexanecarboxylic acid
2-({[3-(ethoxycarbonyl)-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thien-2-yl]amino}carbonyl)cyclohexanecarboxylic acid
2-[(2-Carboxy-cyclohexanecarbonyl)-amino]-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophene-3-carboxylic acid ethyl ester
2-{N-[3-(ethoxycarbonyl)-4,5,6,7,8,9,10-heptahydrocyclonona[1,2-d]thiophen-2-yl]carbamoyl}cyclohexanecarboxylic acid
438233-11-5 [RN]
MFCD03467451

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 671.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 103.6±3.0 kJ/mol
    Flash Point: 359.7±31.5 °C
    Index of Refraction: 1.576
    Molar Refractivity: 112.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.47
    ACD/LogD (pH 5.5): 4.41
    ACD/BCF (pH 5.5): 662.54
    ACD/KOC (pH 5.5): 1591.28
    ACD/LogD (pH 7.4): 2.63
    ACD/BCF (pH 7.4): 10.95
    ACD/KOC (pH 7.4): 26.30
    Polar Surface Area: 121 Å2
    Polarizability: 44.8±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 341.2±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) =  6.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-013  (Modified Grain method)
    Subcooled liquid VP: 5.23E-011 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):  0.01298
       log Kow used: 6.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2961 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 :   8.59E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.684E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.13  (KowWin est)
  Log Kaw used:  -13.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.584
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1132
   Biowin2 (Non-Linear Model)     :   0.9963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5685  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9224  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2504
   Biowin6 (MITI Non-Linear Model):   0.0428
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6715
 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):  6.97E-009 Pa (5.23E-011 mm Hg)
  Log Koa (Koawin est  ): 19.584
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  430 
       Octanol/air (Koa) model:  9.42E+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 =  88.8350 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.445 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    :  2703
      Log Koc:  3.432 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.13 (estimated)

 Volatilization from Water:
    Henry LC:  8.59E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.399E+012  hours   (5.831E+010 days)
    Half-Life from Model Lake : 1.527E+013  hours   (6.361E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.64  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.86  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       0.000102        2.89         1000       
   Water     2.89            900          1000       
   Soil      46.7            1.8e+003     1000       
   Sediment  50.4            8.1e+003     0          
     Persistence Time: 3.51e+003 hr

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