ChemSpider 2D Image | 2,4,6-Trihydroxy-5-{(1S)-1-[(1S,4aS,6R,8aS)-6-(2-hydroxy-2-propanyl)-8a-methyl-4-methylenedecahydro-1-naphthalenyl]-3-methylbutyl}isophthalaldehyde | C28H40O6

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

  • Molecular FormulaC28H40O6
  • Average mass472.614 Da
  • Monoisotopic mass472.282501 Da
  • ChemSpider ID8894581
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

1,3-Benzenedicarboxaldehyde, 5-((1S)-1-((1S,4aS,6R,8aS)-decahydro-6-(1-hydroxy-1-methylethyl)-8a-methyl-4-methylene-1-naphthalenyl)-3-methylbutyl)-2,4,6-trihydroxy-
1,3-Benzenedicarboxaldehyde, 5-[(1S)-1-[(1S,4aS,6R,8aS)-decahydro-6-(1-hydroxy-1-methylethyl)-8a-methyl-4-methylene-1-naphthalenyl]-3-methylbutyl]-2,4,6-trihydroxy- [ACD/Index Name]
2,4,6-Trihydroxy-5-{(1S)-1-[(1S,4aS,6R,8aS)-6-(2-hydroxy-2-propanyl)-8a-methyl-4-methylendecahydro-1-naphthalinyl]-3-methylbutyl}isophthalaldehyd [German] [ACD/IUPAC Name]
2,4,6-Trihydroxy-5-{(1S)-1-[(1S,4aS,6R,8aS)-6-(2-hydroxy-2-propanyl)-8a-méthyl-4-méthylènedécahydro-1-naphtalényl]-3-méthylbutyl}isophtalaldéhyde [French] [ACD/IUPAC Name]
2,4,6-Trihydroxy-5-{(1S)-1-[(1S,4aS,6R,8aS)-6-(2-hydroxy-2-propanyl)-8a-methyl-4-methylenedecahydro-1-naphthalenyl]-3-methylbutyl}isophthalaldehyde [ACD/IUPAC Name]
[179388-53-5]
179388-53-5 [RN]
2,4,6-trihydroxy-5-{(1S)-1-[(1S,4aS,6R,8aS)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidenedecahydronaphthalen-1-yl]-3-methylbutyl}benzene-1,3-dicarbaldehyde
macrocarpal H
MFCD20261027

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

Density: 1.2±0.1 g/cm3
Boiling Point: 543.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.5±3.0 kJ/mol
Flash Point: 296.7±26.6 °C
Index of Refraction: 1.583
Molar Refractivity: 130.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 9.10
ACD/LogD (pH 5.5): 7.60
ACD/BCF (pH 5.5): 277818.31
ACD/KOC (pH 5.5): 209221.23
ACD/LogD (pH 7.4): 5.19
ACD/BCF (pH 7.4): 1093.33
ACD/KOC (pH 7.4): 823.37
Polar Surface Area: 115 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 56.2±5.0 dyne/cm
Molar Volume: 391.1±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) =  9.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-016  (Modified Grain method)
    Subcooled liquid VP: 9.31E-014 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):  4.367e-005
       log Kow used: 9.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16228 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.361E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.93  (KowWin est)
  Log Kaw used:  -11.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.265
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1260
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8694  (months      )
   Biowin4 (Primary Survey Model) :   3.3028  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5962
   Biowin6 (MITI Non-Linear Model):   0.1385
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5929
 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):  1.24E-011 Pa (9.31E-014 mm Hg)
  Log Koa (Koawin est  ): 21.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.42E+005 
       Octanol/air (Koa) model:  4.52E+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 = 318.4849 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.180 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  1.231E+005
      Log Koc:  5.090 

 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 = 0.797 (BCF = 6.264)
       log Kow used: 9.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.126E+010  hours   (4.693E+008 days)
    Half-Life from Model Lake : 1.229E+011  hours   (5.12E+009 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       0.00757         0.779        1000       
   Water     1.38            1.44e+003    1000       
   Soil      30.2            2.88e+003    1000       
   Sediment  68.4            1.3e+004     0          
     Persistence Time: 4.73e+003 hr




                    

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