ChemSpider 2D Image | (1R,2R,3S,3aR,8bS)-1,8b-Dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2-carboxamide | C27H27NO7

(1R,2R,3S,3aR,8bS)-1,8b-Dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2-carboxamide

  • Molecular FormulaC27H27NO7
  • Average mass477.506 Da
  • Monoisotopic mass477.178741 Da
  • ChemSpider ID352511
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(1R,2R,3S,3aR,8bS)-1,8b-Dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2-carboxamid [German] [ACD/IUPAC Name]
(1R,2R,3S,3aR,8bS)-1,8b-Dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan-2-carboxamide [ACD/IUPAC Name]
(1R,2R,3S,3aR,8bS)-1,8b-Dihydroxy-6,8-diméthoxy-3a-(4-méthoxyphényl)-3-phényl-2,3,3a,8b-tétrahydro-1H-benzo[b]cyclopenta[d]furane-2-carboxamide [French] [ACD/IUPAC Name]
1H-Benzo[b]cyclopenta[d]furan-2-carboxamide, 2,3,3a,8b-tetrahydro-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-, (1R,2R,3S,3aR,8bS)- [ACD/Index Name]
1H-Cyclopenta[b]benzofuran-2-carboxamide, 2,3,3a,8b-tetra~ hydro-1,8b-dihydroxy-6, 8-dimethoxy-3a- (4-methoxyphenyl)-3- phenyl-, [1R-(1α, 2α,3β,3aβ,8bβ)]-
1H-Cyclopenta[b]benzofuran-2-carboxamide, 2,3,3a,8b-tetra~ hydro-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3- phenyl-, [1R-(1α,2α,3β,3aβ,8bβ)]-
Didesmethylrocaglamide

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

NCI60_037765 [DBID]
NSC705956 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 691.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.4±3.0 kJ/mol
Flash Point: 372.0±31.5 °C
Index of Refraction: 1.657
Molar Refractivity: 127.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 62.08
ACD/KOC (pH 5.5): 668.32
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 62.07
ACD/KOC (pH 7.4): 668.28
Polar Surface Area: 120 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 65.0±3.0 dyne/cm
Molar Volume: 346.1±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  665.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-019  (Modified Grain method)
    Subcooled liquid VP: 2.44E-016 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):  12.54
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9329 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.38E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.393E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -20.747  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2316
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5401  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4316  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6022
   Biowin6 (MITI Non-Linear Model):   0.1304
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6282
 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):  3.25E-014 Pa (2.44E-016 mm Hg)
  Log Koa (Koawin est  ): 22.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.22E+007 
       Octanol/air (Koa) model:  2.33E+010 
   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 = 287.5273 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.784 Min
   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    :  2.72E+004
      Log Koc:  4.435 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.014 (BCF = 10.32)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.38E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.921E+019  hours   (1.217E+018 days)
    Half-Life from Model Lake : 3.187E+020  hours   (1.328E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       1.25e-006       0.893        1000       
   Water     17.5            4.32e+003    1000       
   Soil      82.4            8.64e+003    1000       
   Sediment  0.0981          3.89e+004    0          
     Persistence Time: 3.71e+003 hr




                    

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