ChemSpider 2D Image | macrocarpal B | C28H40O6

macrocarpal B

  • Molecular FormulaC28H40O6
  • Average mass472.614 Da
  • Monoisotopic mass472.282501 Da
  • ChemSpider ID400193

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

1,3-Benzenedicarboxaldehyde, 5-[(1S)-1-[(1aR,4R,4aR,7S,7aS,7bR)-decahydro-4-hydroxy-1,1,4,7-tetramethyl-1H-cycloprop[e]azulen-7-yl]-3-methylbutyl]-2,4,6-trihydroxy- [ACD/Index Name]
142698-60-0 [RN]
2,4,6-trihydroxy-5-{(1S)-1-[(1aR,4R,4aR,7S,7aS,7bR)-4-hydroxy-1,1,4,7-tetramethyldecahydro-1H-cyclopropa[e]azulen-7-yl]-3-methylbutyl}benzene-1,3-dicarbaldehyde
2,4,6-Trihydroxy-5-{(1S)-1-[(1aR,4R,4aR,7S,7aS,7bR)-4-hydroxy-1,1,4,7-tétraméthyldécahydro-1H-cyclopropa[e]azulén-7-yl]-3-méthylbutyl}isophtalaldéhyde [French] [ACD/IUPAC Name]
2,4,6-Trihydroxy-5-{(1S)-1-[(1aR,4R,4aR,7S,7aS,7bR)-4-hydroxy-1,1,4,7-tetramethyldecahydro-1H-cyclopropa[e]azulen-7-yl]-3-methylbutyl}isophthalaldehyd [German] [ACD/IUPAC Name]
2,4,6-Trihydroxy-5-{(1S)-1-[(1aR,4R,4aR,7S,7aS,7bR)-4-hydroxy-1,1,4,7-tetramethyldecahydro-1H-cyclopropa[e]azulen-7-yl]-3-methylbutyl}isophthalaldehyde [ACD/IUPAC Name]
macrocarpal B
[142698-60-0] [RN]
5-((1S)-1-((11S,7R)-7-hydroxy-3,3,7,11-tetramethyltricyclo(6.3.0.0(2,4))undec-11-yl)-3-methylbutyl)-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
5-[(1S)-1-((11S,7R)-7-hydroxy-3,3,7,11-tetramethyltricyclo[6.3.0.0<2,4>]undec-11-yl)-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS004705 [DBID]
AIDS-004705 [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: 535.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.5±3.0 kJ/mol
    Flash Point: 291.8±26.6 °C
    Index of Refraction: 1.595
    Molar Refractivity: 133.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 9.25
    ACD/LogD (pH 5.5): 8.27
    ACD/BCF (pH 5.5): 907808.94
    ACD/KOC (pH 5.5): 490636.28
    ACD/LogD (pH 7.4): 5.88
    ACD/BCF (pH 7.4): 3679.03
    ACD/KOC (pH 7.4): 1988.38
    Polar Surface Area: 115 Å2
    Polarizability: 53.0±0.5 10-24cm3
    Surface Tension: 52.0±3.0 dyne/cm
    Molar Volume: 393.5±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) =  9.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.51E-016  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  6.688e-005
       log Kow used: 9.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.090662 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.67E-014  atm-m3/mole
   Group Method:   1.51E-023  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.264E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.71  (KowWin est)
  Log Kaw used:  -11.635  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9421
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6573  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1494  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6445
   Biowin6 (MITI Non-Linear Model):   0.1380
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7002
 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):  1.73E-011 Pa (1.3E-013 mm Hg)
  Log Koa (Koawin est  ): 21.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E+005 
       Octanol/air (Koa) model:  5.43E+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 = 259.5836 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.667 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.175E+005
      Log Koc:  5.070 

 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 = 1.094 (BCF = 12.41)
       log Kow used: 9.71 (estimated)

 Volatilization from Water:
    Henry LC:  5.67E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.245E+010  hours   (9.354E+008 days)
    Half-Life from Model Lake : 2.449E+011  hours   (1.02E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.00414         0.989        1000       
   Water     0.742           4.32e+003    1000       
   Soil      40              8.64e+003    1000       
   Sediment  59.3            3.89e+004    0          
     Persistence Time: 1.08e+004 hr

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