ChemSpider 2D Image | (1R,1aS,5bR,6S)-1,6-Bis(4-hydroxyphenyl)-1,1a,5b,6-tetrahydrocyclopropa[a]indeno[1,2-b]indene-2,4,7,9-tetrol | C29H22O6

(1R,1aS,5bR,6S)-1,6-Bis(4-hydroxyphenyl)-1,1a,5b,6-tetrahydrocyclopropa[a]indeno[1,2-b]indene-2,4,7,9-tetrol

  • Molecular FormulaC29H22O6
  • Average mass466.481 Da
  • Monoisotopic mass466.141632 Da
  • ChemSpider ID425061
  • defined stereocentres - 4 of 5 defined stereocentres


More details:






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

(1R,1aS,5bR,6S)-1,6-Bis(4-hydroxyphenyl)-1,1a,5b,6-tetrahydrocyclopropa[a]indeno[1,2-b]inden-2,4,7,9-tetrol [German] [ACD/IUPAC Name]
(1R,1aS,5bR,6S)-1,6-Bis(4-hydroxyphenyl)-1,1a,5b,6-tetrahydrocyclopropa[a]indeno[1,2-b]indene-2,4,7,9-tetrol [ACD/IUPAC Name]
(1R,1aS,5bR,6S)-1,6-Bis(4-hydroxyphényl)-1,1a,5b,6-tétrahydrocyclopropa[a]indéno[1,2-b]indène-2,4,7,9-tétrol [French] [ACD/IUPAC Name]
Cycloprop[a]indeno[1,2-b]indene-2,4,7,9-tetrol, 1,1a,5b,6-tetrahydro-1,6-bis(4-hydroxyphenyl)-, (1R,1aS,5bR,6S)- [ACD/Index Name]
(+)-Isoampelopsin F
2,11-Bis(4-hydroxyphenyl)pentacyclo[8.7.0.0<1,3>.0<4,9>.0<12,17>]heptadeca-4,6,8,12(17),13,15-hexaene-5,7,13,15-tetraol

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

AIDS106432 [DBID]
AIDS-106432 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 715.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.3±3.0 kJ/mol
Flash Point: 320.4±27.5 °C
Index of Refraction: 1.881
Molar Refractivity: 127.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 6
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1620.52
ACD/KOC (pH 5.5): 6903.03
ACD/LogD (pH 7.4): 4.52
ACD/BCF (pH 7.4): 1590.51
ACD/KOC (pH 7.4): 6775.20
Polar Surface Area: 121 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 118.0±5.0 dyne/cm
Molar Volume: 277.0±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  723.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-021  (Modified Grain method)
    Subcooled liquid VP: 2.73E-018 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):  0.8318
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.6485e-005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.040E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -23.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2316
   Biowin2 (Non-Linear Model)     :   0.8436
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3519  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3019  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0711
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0949
 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):  3.64E-016 Pa (2.73E-018 mm Hg)
  Log Koa (Koawin est  ): 27.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.24E+009 
       Octanol/air (Koa) model:  1.34E+015 
   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 = 472.3634 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.303 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.397499 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     47.976 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    :  2.041E+006
      Log Koc:  6.310 

 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 = 2.662 (BCF = 459.2)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.204E+022  hours   (5.018E+020 days)
    Half-Life from Model Lake : 1.314E+023  hours   (5.474E+021 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       6.05e-007       0.324        1000       
   Water     10.3            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  5.75            8.1e+003     0          
     Persistence Time: 1.95e+003 hr




                    

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