ChemSpider 2D Image | macrocarpal C | C28H38O5

macrocarpal C

  • Molecular FormulaC28H38O5
  • Average mass454.598 Da
  • Monoisotopic mass454.271912 Da
  • ChemSpider ID400194

  • defined stereocentres - 6 of 6 defined stereocentres

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1,3-Benzenedicarboxaldehyde, 5-[(1R)-1-[(1aR,4aR,7S,7aR,7bR)-decahydro-1,1,7-trimethyl-4-methylene-1H-cycloprop[e]azulen-7-yl]-3-methylbutyl]-2,4,6-trihydroxy- [ACD/Index Name]
142628-53-3 [RN]
2,4,6-Trihydroxy-5-{(1R)-3-methyl-1-[(1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylendecahydro-1H-cyclopropa[e]azulen-7-yl]butyl}isophthalaldehyd [German] [ACD/IUPAC Name]
2,4,6-Trihydroxy-5-{(1R)-3-méthyl-1-[(1aR,4aR,7S,7aR,7bR)-1,1,7-triméthyl-4-méthylènedécahydro-1H-cyclopropa[e]azulén-7-yl]butyl}isophtalaldéhyde [French] [ACD/IUPAC Name]
2,4,6-Trihydroxy-5-{(1R)-3-methyl-1-[(1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylenedecahydro-1H-cyclopropa[e]azulen-7-yl]butyl}isophthalaldehyde [ACD/IUPAC Name]
macrocarpal C
145416-92-8 [RN]
2,4,6-trihydroxy-5-{(1R)-3-methyl-1-[(1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylidenedecahydro-1H-cyclopropa[e]azulen-7-yl]butyl}benzene-1,3-dicarbaldehyde
5-((1R)-1-((11S)-3,3,11-trimethyl-7-methylenetricyclo(6.3.0.0(2,4))undec-11-yl)-3-methylbutyl)-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
5-[(1R)-1-((11S)-3,3,11-trimethyl-7-methylenetricyclo[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

AIDS004706 [DBID]
AIDS-004706 [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: 509.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.0±3.0 kJ/mol
    Flash Point: 276.1±26.6 °C
    Index of Refraction: 1.592
    Molar Refractivity: 127.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 10.86
    ACD/LogD (pH 5.5): 9.65
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 2740287.50
    ACD/LogD (pH 7.4): 7.25
    ACD/BCF (pH 7.4): 40415.00
    ACD/KOC (pH 7.4): 11011.62
    Polar Surface Area: 95 Å2
    Polarizability: 50.4±0.5 10-24cm3
    Surface Tension: 54.8±5.0 dyne/cm
    Molar Volume: 375.7±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) =  11.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-014  (Modified Grain method)
    Subcooled liquid VP: 3.69E-012 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):  1.42e-006
       log Kow used: 11.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0010306 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.024E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.21  (KowWin est)
  Log Kaw used:  -7.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1346
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9092  (months      )
   Biowin4 (Primary Survey Model) :   3.3288  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6425
   Biowin6 (MITI Non-Linear Model):   0.1580
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4335
 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):  4.92E-010 Pa (3.69E-012 mm Hg)
  Log Koa (Koawin est  ): 18.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.1E+003 
       Octanol/air (Koa) model:  7.16E+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 = 301.8505 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.513 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    :  2.616E+006
      Log Koc:  6.418 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 11.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.179E+005  hours   (3.825E+004 days)
    Half-Life from Model Lake : 1.001E+007  hours   (4.172E+005 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       0.00796         0.82         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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