ChemSpider 2D Image | 6-{[3-(Ethoxycarbonyl)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl]carbamoyl}-3-cyclohexene-1-carboxylic acid | C25H35NO5S

6-{[3-(Ethoxycarbonyl)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl]carbamoyl}-3-cyclohexene-1-carboxylic acid

  • Molecular FormulaC25H35NO5S
  • Average mass461.614 Da
  • Monoisotopic mass461.223602 Da
  • ChemSpider ID3311650

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

6-{[3-(Ethoxycarbonyl)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl]carbamoyl}-3-cyclohexen-1-carbonsäure [German] [ACD/IUPAC Name]
6-{[3-(Ethoxycarbonyl)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl]carbamoyl}-3-cyclohexene-1-carboxylic acid [ACD/IUPAC Name]
Acide 6-{[3-(éthoxycarbonyl)-4,5,6,7,8,9,10,11,12,13-décahydrocyclododéca[b]thiophén-2-yl]carbamoyl}-3-cyclohexène-1-carboxylique [French] [ACD/IUPAC Name]
Cyclododeca[b]thiophene-3-carboxylic acid, 2-[[(6-carboxy-3-cyclohexen-1-yl)carbonyl]amino]-4,5,6,7,8,9,10,11,12,13-decahydro-, 3-ethyl ester [ACD/Index Name]
2-[(6-Carboxy-cyclohex-3-enecarbonyl)-amino]-4,5,6,7,8,9,10,11,12,13-decahydro-1-thia-cyclopentacyclododecene-3-carboxylic acid ethyl ester
351001-19-9 [RN]
6-((3-(ethoxycarbonyl)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)carbamoyl)cyclohex-3-enecarboxylic acid
6-({[3-(ethoxycarbonyl)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thien-2-yl]amino}carbonyl)-3-cyclohexene-1-carboxylic acid
6-[(3-ethoxycarbonyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
6-{[3-(ethoxycarbonyl)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl]carbamoyl}cyclohex-3-ene-1-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41017378 [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: 698.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 107.3±3.0 kJ/mol
    Flash Point: 376.0±31.5 °C
    Index of Refraction: 1.565
    Molar Refractivity: 126.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 8.02
    ACD/LogD (pH 5.5): 5.50
    ACD/BCF (pH 5.5): 4235.65
    ACD/KOC (pH 5.5): 5681.27
    ACD/LogD (pH 7.4): 3.73
    ACD/BCF (pH 7.4): 72.37
    ACD/KOC (pH 7.4): 97.07
    Polar Surface Area: 121 Å2
    Polarizability: 50.1±0.5 10-24cm3
    Surface Tension: 49.9±3.0 dyne/cm
    Molar Volume: 387.7±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) =  7.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.19E-015  (Modified Grain method)
    Subcooled liquid VP: 4.78E-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):  0.0006115
       log Kow used: 7.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.60043 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 :   1.77E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.142E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.39  (KowWin est)
  Log Kaw used:  -13.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0941
   Biowin2 (Non-Linear Model)     :   0.9935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4800  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8646  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1633
   Biowin6 (MITI Non-Linear Model):   0.0185
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9386
 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):  6.37E-010 Pa (4.78E-012 mm Hg)
  Log Koa (Koawin est  ): 20.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.71E+003 
       Octanol/air (Koa) model:  8.32E+007 
   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 = 145.5460 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.882 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   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    :  1.696E+004
      Log Koc:  4.229 

 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: 7.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.107E+011  hours   (2.961E+010 days)
    Half-Life from Model Lake : 7.753E+012  hours   (3.23E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.18  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       0.00186         0.773        1000       
   Water     1.72            900          1000       
   Soil      38.7            1.8e+003     1000       
   Sediment  59.6            8.1e+003     0          
     Persistence Time: 3.86e+003 hr

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