ChemSpider 2D Image | 2,4,6-Trihydroxy-5-{(1R)-1-[(1S,4R,4aR,6R,8aS)-4-hydroxy-6-(2-hydroxy-2-propanyl)-4,8a-dimethyldecahydro-1-naphthalenyl]-3-methylbutyl}isophthalaldehyde | C28H42O7

2,4,6-Trihydroxy-5-{(1R)-1-[(1S,4R,4aR,6R,8aS)-4-hydroxy-6-(2-hydroxy-2-propanyl)-4,8a-dimethyldecahydro-1-naphthalenyl]-3-methylbutyl}isophthalaldehyde

  • Molecular FormulaC28H42O7
  • Average mass490.629 Da
  • Monoisotopic mass490.293060 Da
  • ChemSpider ID8158640
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

1,3-Benzenedicarboxaldehyde, 5-((1R)-1-((1S,4R,4aR,6R,8aS)-decahydro-4-hydroxy-6-(1-hydroxy-1-methylethyl)-4,8a-dimethyl-1-naphthalenyl)-3-methylbutyl)-2,4,6-trihydroxy-
1,3-Benzenedicarboxaldehyde, 5-[(1R)-1-[(1S,4R,4aR,6R,8aS)-decahydro-4-hydroxy-6-(1-hydroxy-1-methylethyl)-4,8a-dimethyl-1-naphthalenyl]-3-methylbutyl]-2,4,6-trihydroxy- [ACD/Index Name]
179388-54-6 [RN]
2,4,6-Trihydroxy-5-{(1R)-1-[(1S,4R,4aR,6R,8aS)-4-hydroxy-6-(2-hydroxy-2-propanyl)-4,8a-diméthyldécahydro-1-naphtalényl]-3-méthylbutyl}isophtalaldéhyde [French] [ACD/IUPAC Name]
2,4,6-Trihydroxy-5-{(1R)-1-[(1S,4R,4aR,6R,8aS)-4-hydroxy-6-(2-hydroxy-2-propanyl)-4,8a-dimethyldecahydro-1-naphthalenyl]-3-methylbutyl}isophthalaldehyde [ACD/IUPAC Name]
2,4,6-Trihydroxy-5-{(1R)-1-[(1S,4R,4aR,6R,8aS)-4-hydroxy-6-(2-hydroxy-2-propanyl)-4,8a-dimethyldecahydro-1-naphthalinyl]-3-methylbutyl}isophthalaldehyd [German] [ACD/IUPAC Name]
5-[(1R)-1-[(1S,4R,4aR,6R,8aS)-Decahydro-4-hydroxy-6-(1-hydroxy-1-methylethyl)-4,8a-dimethyl-1-naphthalenyl]-3-methylbutyl]-2,4,6-trihydroxy-1,3-benzenedicarboxaldehyde
[179388-54-6]
macrocarpal I
MFCD20261070

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

Density: 1.2±0.1 g/cm3
Boiling Point: 569.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 312.2±26.6 °C
Index of Refraction: 1.600
Molar Refractivity: 136.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 7.49
ACD/LogD (pH 5.5): 6.45
ACD/BCF (pH 5.5): 37374.14
ACD/KOC (pH 5.5): 49988.84
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 150.99
ACD/KOC (pH 7.4): 201.95
Polar Surface Area: 135 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 399.9±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) =  8.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.77E-018  (Modified Grain method)
    Subcooled liquid VP: 2.73E-015 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):  8.821e-005
       log Kow used: 8.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4618 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.70E-015  atm-m3/mole
   Group Method:   1.12E-027  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.491E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.84  (KowWin est)
  Log Kaw used:  -12.716  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9335
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6175  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1234  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5982
   Biowin6 (MITI Non-Linear Model):   0.1207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8597
 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-013 Pa (2.73E-015 mm Hg)
  Log Koa (Koawin est  ): 21.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.24E+006 
       Octanol/air (Koa) model:  8.83E+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 = 279.1765 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.585 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    :  5533
      Log Koc:  3.743 

 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 = 2.289 (BCF = 194.6)
       log Kow used: 8.84 (estimated)

 Volatilization from Water:
    Henry LC:  4.7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.759E+011  hours   (1.15E+010 days)
    Half-Life from Model Lake :  3.01E+012  hours   (1.254E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00389         0.919        1000       
   Water     0.744           4.32e+003    1000       
   Soil      39.9            8.64e+003    1000       
   Sediment  59.4            3.89e+004    0          
     Persistence Time: 1.08e+004 hr




                    

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