ChemSpider 2D Image | (2Z)-2-[(1R,2S,5S,6R,10S)-1,10-Dihydroxy-2-[(2E,4E)-1-hydroxy-10-methyl-6-methylene-2,4,9-undecatrien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]dec-7-ylidene]propanal | C30H46O5

(2Z)-2-[(1R,2S,5S,6R,10S)-1,10-Dihydroxy-2-[(2E,4E)-1-hydroxy-10-methyl-6-methylene-2,4,9-undecatrien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]dec-7-ylidene]propanal

  • Molecular FormulaC30H46O5
  • Average mass486.683 Da
  • Monoisotopic mass486.334534 Da
  • ChemSpider ID4944596

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2Z)-2-[(1R,2S,5S,6R,10S)-1,10-Dihydroxy-2-[(2E,4E)-1-hydroxy-10-methyl-6-methylen-2,4,9-undecatrien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]dec-7-yliden]propanal [German] [ACD/IUPAC Name]
(2Z)-2-[(1R,2S,5S,6R,10S)-1,10-Dihydroxy-2-[(2E,4E)-1-hydroxy-10-methyl-6-methylene-2,4,9-undecatrien-2-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]dec-7-ylidene]propanal [ACD/IUPAC Name]
(2Z)-2-[(1R,2S,5S,6R,10S)-1,10-Dihydroxy-2-[(2E,4E)-1-hydroxy-10-méthyl-6-méthylène-2,4,9-undécatrién-2-yl]-6-(3-hydroxypropyl)-10-méthylspiro[4.5]déc-7-ylidène]propanal [French] [ACD/IUPAC Name]
Propanal, 2-((1R,2S,5S,6R,10S)-1,10-dihydroxy-2-((1E,3E)-1-(hydroxymethyl)-9-methyl-5-methylene-1,3,8-decatrienyl)-6-(3-hydroxypropyl)-10-methylspiro(4.5)dec-7-ylidene)-, (2Z)-
Propanal, 2-[(1R,2S,5S,6R,10S)-1,10-dihydroxy-2-[(1E,3E)-1-(hydroxymethyl)-9-methyl-5-methylene-1,3,8-decatrien-1-yl]-6-(3-hydroxypropyl)-10-methylspiro[4.5]dec-7-ylidene]-, (2Z)- [ACD/Index Name]
138521-96-7 [RN]
2-[(1R,2S,5S,6R,7Z,10S)-1,10-DIHYDROXY-2-[(2E,4E)-1-HYDROXY-10-METHYL-6-METHYLIDENEUNDECA-2,4,9-TRIEN-2-YL]-6-(3-HYDROXYPROPYL)-10-METHYLSPIRO[4.5]DECAN-7-YLIDENE]PROPANAL
28-deacetylbelamcandal

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

Density: 1.1±0.1 g/cm3
Boiling Point: 664.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 111.8±6.0 kJ/mol
Flash Point: 369.5±28.0 °C
Index of Refraction: 1.559
Molar Refractivity: 141.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.25
ACD/LogD (pH 5.5): 4.57
ACD/BCF (pH 5.5): 1746.31
ACD/KOC (pH 5.5): 7282.97
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 1746.31
ACD/KOC (pH 7.4): 7282.97
Polar Surface Area: 98 Å2
Polarizability: 56.1±0.5 10-24cm3
Surface Tension: 48.6±5.0 dyne/cm
Molar Volume: 438.4±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) =  6.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-018  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  0.001501
       log Kow used: 6.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.08 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.898E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.75  (KowWin est)
  Log Kaw used:  -9.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.762
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9088
   Biowin2 (Non-Linear Model)     :   0.9603
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2016  (months      )
   Biowin4 (Primary Survey Model) :   3.4237  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7458
   Biowin6 (MITI Non-Linear Model):   0.1698
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2767
 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):  1.59E-013 Pa (1.19E-015 mm Hg)
  Log Koa (Koawin est  ): 15.762
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E+007 
       Octanol/air (Koa) model:  1.42E+003 
   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 = 378.9773 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.321 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.049500 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.178 Min
   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    :  1.53E+005
      Log Koc:  5.185 

 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 = 4.497 (BCF = 3.14e+004)
       log Kow used: 6.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.427E+007  hours   (2.261E+006 days)
    Half-Life from Model Lake :  5.92E+008  hours   (2.467E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.70  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.92  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       0.00231         0.217        1000       
   Water     1.72            1.44e+003    1000       
   Soil      31.2            2.88e+003    1000       
   Sediment  67              1.3e+004     0          
     Persistence Time: 4.47e+003 hr

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