ChemSpider 2D Image | (3S,3aR,9S,9aR,9bS)-9-[(3R)-3,4-Dihydroxy-4-methylpentyl]-3-hydroxy-3,9-dimethyl-2,3,3a,9,9a,9b-hexahydro-1H-[1]benzofuro[4,3,2-cde]chromene-5,6-dicarbaldehyde | C23H30O7

(3S,3aR,9S,9aR,9bS)-9-[(3R)-3,4-Dihydroxy-4-methylpentyl]-3-hydroxy-3,9-dimethyl-2,3,3a,9,9a,9b-hexahydro-1H-[1]benzofuro[4,3,2-cde]chromene-5,6-dicarbaldehyde

  • Molecular FormulaC23H30O7
  • Average mass418.480 Da
  • Monoisotopic mass418.199158 Da
  • ChemSpider ID8246185

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(3S,3aR,9S,9aR,9bS)-9-[(3R)-3,4-Dihydroxy-4-methylpentyl]-3-hydroxy-3,9-dimethyl-2,3,3a,9,9a,9b-hexahydro-1H-[1]benzofuro[4,3,2-cde]chromen-5,6-dicarbaldehyd [German] [ACD/IUPAC Name]
(3S,3aR,9S,9aR,9bS)-9-[(3R)-3,4-Dihydroxy-4-methylpentyl]-3-hydroxy-3,9-dimethyl-2,3,3a,9,9a,9b-hexahydro-1H-[1]benzofuro[4,3,2-cde]chromene-5,6-dicarbaldehyde [ACD/IUPAC Name]
(3S,3aR,9S,9aR,9bS)-9-[(3R)-3,4-Dihydroxy-4-méthylpentyl]-3-hydroxy-3,9-diméthyl-2,3,3a,9,9a,9b-hexahydro-1H-[1]benzofuro[4,3,2-cde]chromène-5,6-dicarbaldéhyde [French] [ACD/IUPAC Name]
1H-Benzofuro[4,3,2-cde][1]benzopyran-5,6-dicarboxaldehyde, 9-[(3R)-3,4-dihydroxy-4-methylpentyl]-2,3,3a,9,9a,9b-hexahydro-3-hydroxy-3,9-dimethyl-, (3S,3aR,9S,9aR,9bS)- [ACD/Index Name]
Bisabosqual D

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 603.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.4±3.0 kJ/mol
Flash Point: 206.6±25.0 °C
Index of Refraction: 1.607
Molar Refractivity: 111.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.55
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 15.62
ACD/KOC (pH 5.5): 248.87
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.62
ACD/KOC (pH 7.4): 248.87
Polar Surface Area: 113 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 58.5±3.0 dyne/cm
Molar Volume: 322.7±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-015  (Modified Grain method)
    Subcooled liquid VP: 4.68E-013 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):  10.85
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  299.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-017  atm-m3/mole
   Group Method:   6.00E-023  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.279E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -15.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0430
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6515  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3921  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1570
   Biowin6 (MITI Non-Linear Model):   0.9013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2028
 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):  6.24E-011 Pa (4.68E-013 mm Hg)
  Log Koa (Koawin est  ): 17.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.81E+004 
       Octanol/air (Koa) model:  2.04E+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 = 174.3715 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.736 Hrs
   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    :  20.1
      Log Koc:  1.303 

 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 = 0.756 (BCF = 5.702)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.393E+013  hours   (3.081E+012 days)
    Half-Life from Model Lake : 8.065E+014  hours   (3.361E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       0.000116        1.47         1000       
   Water     9.07            4.32e+003    1000       
   Soil      90.8            8.64e+003    1000       
   Sediment  0.136           3.89e+004    0          
     Persistence Time: 5.6e+003 hr

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