ChemSpider 2D Image | (1E)-3-Oxo-5-(3-pyridinyl)-1-penten-1-yl (1R)-4-(2H-cyclopenta[b]furan-5-yl)-3-oxo-4-phenylcyclohexanecarboxylate | C30H27NO5

(1E)-3-Oxo-5-(3-pyridinyl)-1-penten-1-yl (1R)-4-(2H-cyclopenta[b]furan-5-yl)-3-oxo-4-phenylcyclohexanecarboxylate

  • Molecular FormulaC30H27NO5
  • Average mass481.539 Da
  • Monoisotopic mass481.188934 Da
  • ChemSpider ID4943779
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 2 defined stereocentres


More details:






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

(1E)-3-Oxo-5-(3-pyridinyl)-1-penten-1-yl (1R)-4-(2H-cyclopenta[b]furan-5-yl)-3-oxo-4-phenylcyclohexanecarboxylate [ACD/IUPAC Name]
(1E)-3-Oxo-5-(3-pyridinyl)-1-penten-1-yl-(1R)-4-(2H-cyclopenta[b]furan-5-yl)-3-oxo-4-phenylcyclohexancarboxylat [German] [ACD/IUPAC Name]
(1R)-4-(2H-Cyclopenta[b]furan-5-yl)-3-oxo-4-phénylcyclohexanecarboxylate de (1E)-3-oxo-5-(3-pyridinyl)-1-pentén-1-yle [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 4-(2H-cyclopenta[b]furan-5-yl)-3-oxo-4-phenyl-, (1E)-3-oxo-5-(3-pyridinyl)-1-penten-1-yl ester, (1R)- [ACD/Index Name]
[1,1'-Biphenyl]-4-carboxylicacid,hexahydro-4-[3-hydroxy-5-(3-pyridinyl)-1-pentenyl]-2-oxo-2H-cyclopenta[b]furan-5-ylester, [3aR-[3aa,4a(1E,3R*),5b,6aa]]- (9CI)
133774-80-8 [RN]
3A,4,5,6a-hexahydro-2-oxo-4-(3-oxo-5-(3-pyridyl)-1-pentenyl)-2H-cyclopenta(b)furan-5-yl(1,1'-biphen
3A,4,5,6a-Hexahydro-2-oxo-4-(3-oxo-5-(3-pyridyl)-1-pentenyl)-2H-cyclopenta(b)furan-5-yl(1,1'-biphenyl)-4-carboxylate
3A,4,5,6A-HEXAHYDRO-2-OXO-4-(3-OXO-5-(PYRIDIN-3-YL)-1-PENTENYL)-2H-CYCLOPENTA(B)FURAN-5-YL(1,1'-BIPHENYL)-4- CARBOXYLATE
3Aα,4α(E),5β,6aα-Hexahydro-2-oxo-4-(3-oxo-5-(3-pyridyl)-1-pentenyl)-2H-cyclopenta(b)furan-5-yl(1,1'-biphenyl)-4-carboxylate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 747.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 109.0±3.0 kJ/mol
Flash Point: 406.1±32.9 °C
Index of Refraction: 1.639
Molar Refractivity: 133.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.12
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 424.74
ACD/KOC (pH 5.5): 2385.86
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 609.01
ACD/KOC (pH 7.4): 3420.98
Polar Surface Area: 83 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 60.1±5.0 dyne/cm
Molar Volume: 371.9±5.0 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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-013  (Modified Grain method)
    Subcooled liquid VP: 4.99E-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):  9.949
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2491 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.025E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -14.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.934
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2030
   Biowin2 (Non-Linear Model)     :   0.0062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7425  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0919  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0843
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2710
 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):  6.65E-009 Pa (4.99E-011 mm Hg)
  Log Koa (Koawin est  ): 17.934
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  451 
       Octanol/air (Koa) model:  2.11E+005 
   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 = 380.7560 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 387.5959 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   20.226 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   19.869 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.275000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     5.362500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   312.841 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   307.737 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  7.778E+004
      Log Koc:  4.891 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.277E-001  L/mol-sec
  Kb Half-Life at pH 8:      62.818  days   
  Kb Half-Life at pH 7:       1.720  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.253 (BCF = 179.1)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.522E+012  hours   (2.717E+011 days)
    Half-Life from Model Lake : 7.115E+013  hours   (2.964E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       1.08e-005       0.597        1000       
   Water     4.23            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.18            3.89e+004    0          
     Persistence Time: 7.96e+003 hr




                    

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