ChemSpider 2D Image | 3-{[3-(Ethoxycarbonyl)-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophen-2-yl]carbamoyl}-7-isopropylidenebicyclo[2.2.1]heptane-2-carboxylic acid | C26H35NO5S

3-{[3-(Ethoxycarbonyl)-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophen-2-yl]carbamoyl}-7-isopropylidenebicyclo[2.2.1]heptane-2-carboxylic acid

  • Molecular FormulaC26H35NO5S
  • Average mass473.625 Da
  • Monoisotopic mass473.223602 Da
  • ChemSpider ID2796943

More details:

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

3-{[3-(Ethoxycarbonyl)-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophen-2-yl]carbamoyl}-7-isopropylidenbicyclo[2.2.1]heptan-2-carbonsäure [German] [ACD/IUPAC Name]
3-{[3-(Ethoxycarbonyl)-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophen-2-yl]carbamoyl}-7-isopropylidenebicyclo[2.2.1]heptane-2-carboxylic acid [ACD/IUPAC Name]
4H-Cyclonona[b]thiophene-3-carboxylic acid, 2-[[[3-carboxy-7-(1-methylethylidene)bicyclo[2.2.1]hept-2-yl]carbonyl]amino]-5,6,7,8,9,10-hexahydro-, 3-ethyl ester [ACD/Index Name]
Acide 3-{[3-(éthoxycarbonyl)-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophén-2-yl]carbamoyl}-7-isopropylidènebicyclo[2.2.1]heptane-2-carboxylique [French] [ACD/IUPAC Name]
3-({[3-(ethoxycarbonyl)-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thien-2-yl]amino}carbonyl)-7-(1-methylethylidene)bicyclo[2.2.1]heptane-2-carboxylic acid
3-{[3-(ethoxycarbonyl)-5,6,7,8,9,10-hexahydro-4H-cyclonona[b]thiophen-2-yl]carbamoyl}-7-(propan-2-ylidene)bicyclo[2.2.1]heptane-2-carboxylic acid
3-{N-[3-(ethoxycarbonyl)(4,5,6,7,8,9,10-heptahydrocyclonona[1,2-d]thiophen-2-yl)]carbamoyl}-7-(methylethylidene)bicyclo[2.2.1]heptane-2-carboxylic acid
MFCD03075366

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

EU-0083263 [DBID]
UNM000000701301 [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: 701.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.9±3.0 kJ/mol
Flash Point: 378.3±32.9 °C
Index of Refraction: 1.591
Molar Refractivity: 129.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.70
ACD/LogD (pH 5.5): 5.53
ACD/BCF (pH 5.5): 4293.77
ACD/KOC (pH 5.5): 5426.75
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 76.54
ACD/KOC (pH 7.4): 96.73
Polar Surface Area: 121 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 381.9±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):  646.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.31E-015  (Modified Grain method)
    Subcooled liquid VP: 4.3E-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):  0.000511
       log Kow used: 7.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12093 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 :   1.44E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.695E-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:  -13.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.620
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0884
   Biowin2 (Non-Linear Model)     :   0.9922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4534  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8473  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0817
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5118
 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):  5.73E-010 Pa (4.3E-012 mm Hg)
  Log Koa (Koawin est  ): 20.620
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.23E+003 
       Octanol/air (Koa) model:  1.02E+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 = 193.9050 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.662 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    :  2.514E+004
      Log Koc:  4.400 

 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:  1.44E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.849E+011  hours   (3.687E+010 days)
    Half-Life from Model Lake : 9.653E+012  hours   (4.022E+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       0.00121         0.195        1000       
   Water     1.8             900          1000       
   Soil      35.7            1.8e+003     1000       
   Sediment  62.5            8.1e+003     0          
     Persistence Time: 3.59e+003 hr

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