ChemSpider 2D Image | 2-{[3-(Ethoxycarbonyl)-5,6,7,8,9,10,11,12,13,14-decahydro-4H-cyclotrideca[b]thiophen-2-yl]carbamoyl}cyclohexanecarboxylic acid | C26H39NO5S

2-{[3-(Ethoxycarbonyl)-5,6,7,8,9,10,11,12,13,14-decahydro-4H-cyclotrideca[b]thiophen-2-yl]carbamoyl}cyclohexanecarboxylic acid

  • Molecular FormulaC26H39NO5S
  • Average mass477.657 Da
  • Monoisotopic mass477.254883 Da
  • ChemSpider ID3815753

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

2-{[3-(Ethoxycarbonyl)-5,6,7,8,9,10,11,12,13,14-decahydro-4H-cyclotrideca[b]thiophen-2-yl]carbamoyl}cyclohexancarbonsäure [German] [ACD/IUPAC Name]
2-{[3-(Ethoxycarbonyl)-5,6,7,8,9,10,11,12,13,14-decahydro-4H-cyclotrideca[b]thiophen-2-yl]carbamoyl}cyclohexanecarboxylic acid [ACD/IUPAC Name]
4H-Cyclotrideca[b]thiophene-3-carboxylic acid, 2-[[(2-carboxycyclohexyl)carbonyl]amino]-5,6,7,8,9,10,11,12,13,14-decahydro-, 3-ethyl ester [ACD/Index Name]
Acide 2-{[3-(éthoxycarbonyl)-5,6,7,8,9,10,11,12,13,14-décahydro-4H-cyclotridéca[b]thiophén-2-yl]carbamoyl}cyclohexanecarboxylique [French] [ACD/IUPAC Name]
(1S,2R)-2-[(16-ethoxycarbonyl-14-thiabicyclo[11.3.0]hexadeca-1(13),15-dien-15-yl)carbamoyl]cyclohexane-1-carboxylic acid
2-((3-(ethoxycarbonyl)-5,6,7,8,9,10,11,12,13,14-decahydro-4H-cyclotrideca[b]thiophen-2-yl)carbamoyl)cyclohexanecarboxylic acid
2-({[3-(ethoxycarbonyl)-5,6,7,8,9,10,11,12,13,14-decahydro-4H-cyclotrideca[b]thien-2-yl]amino}carbonyl)cyclohexanecarboxylic acid
2-[(16-ethoxycarbonyl-14-thiabicyclo[11.3.0]hexadeca-1(13),15-dien-15-yl)carbamoyl]cyclohexane-1-carboxylic acid
2-[(2-Carboxy-cyclohexanecarbonyl)-amino]-5,6,7,8,9,10,11,12,13,14-decahydro-4H-1-thia-cyclopentacyclotridecene-3-carboxylic acid ethyl ester
2-{N-[3-(ethoxycarbonyl)-4,5,6,7,8,9,10,11,12,13,14-undecahydrocyclotrideca[1,2-d]thiophen-2-yl]carbamoyl}cyclohexanecarboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41924462 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 703.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 108.1±3.0 kJ/mol
    Flash Point: 379.4±32.9 °C
    Index of Refraction: 1.550
    Molar Refractivity: 131.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 8.72
    ACD/LogD (pH 5.5): 6.16
    ACD/BCF (pH 5.5): 14211.76
    ACD/KOC (pH 5.5): 14316.15
    ACD/LogD (pH 7.4): 4.38
    ACD/BCF (pH 7.4): 234.56
    ACD/KOC (pH 7.4): 236.28
    Polar Surface Area: 121 Å2
    Polarizability: 52.1±0.5 10-24cm3
    Surface Tension: 47.6±3.0 dyne/cm
    Molar Volume: 412.2±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) =  8.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-015  (Modified Grain method)
    Subcooled liquid VP: 2.43E-012 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):  0.0001206
       log Kow used: 8.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33884 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 :   2.67E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.636E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.10  (KowWin est)
  Log Kaw used:  -12.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0865
   Biowin2 (Non-Linear Model)     :   0.9918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4445  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8415  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1624
   Biowin6 (MITI Non-Linear Model):   0.0223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1516
 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):  3.24E-010 Pa (2.43E-012 mm Hg)
  Log Koa (Koawin est  ): 21.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.26E+003 
       Octanol/air (Koa) model:  2.83E+008 
   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 =  94.4872 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.358 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    :  3.128E+004
      Log Koc:  4.495 

 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 = 1.000 (BCF = 10)
       log Kow used: 8.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.792E+011  hours   (1.997E+010 days)
    Half-Life from Model Lake : 5.228E+012  hours   (2.178E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00567         2.72         1000       
   Water     1.64            900          1000       
   Soil      38.5            1.8e+003     1000       
   Sediment  59.8            8.1e+003     0          
     Persistence Time: 3.91e+003 hr

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