ChemSpider 2D Image | (1S,2S,4S,5R,6S,8R,9R,11R,14R,15S,18S,21R,22S,23R)-8,9-Dihydroxy-6,14,15,21,22-pentamethyl-10-methylene-3,24-dioxaheptacyclo[16.5.2.0~1,15~.0~2,4~.0~5,14~.0~6,11~.0~18,23~]pentacosan-25-one | C29H42O5

(1S,2S,4S,5R,6S,8R,9R,11R,14R,15S,18S,21R,22S,23R)-8,9-Dihydroxy-6,14,15,21,22-pentamethyl-10-methylene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one

  • Molecular FormulaC29H42O5
  • Average mass470.641 Da
  • Monoisotopic mass470.303223 Da
  • ChemSpider ID10194525

  • defined stereocentres - 14 of 14 defined stereocentres

More details:

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

(1S,2S,4S,5R,6S,8R,9R,11R,14R,15S,18S,21R,22S,23R)-8,9-Dihydroxy-6,14,15,21,22-pentamethyl-10-methylen-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-on [German] [ACD/IUPAC Name]
(1S,2S,4S,5R,6S,8R,9R,11R,14R,15S,18S,21R,22S,23R)-8,9-Dihydroxy-6,14,15,21,22-pentamethyl-10-methylene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one [ACD/IUPAC Name]
(1S,2S,4S,5R,6S,8R,9R,11R,14R,15S,18S,21R,22S,23R)-8,9-Dihydroxy-6,14,15,21,22-pentaméthyl-10-méthylène-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one [French] [ACD/IUPAC Name]
2H,5H-13b,4a-(Epoxymethano)piceno[13,14-b]oxiren-15-one, octadecahydro-10,11-dihydroxy-1,2,6a,6b,12a-pentamethyl-9-methylene-, (1S,2R,4aS,6aS,6bR,8aR,10R,11R,12aS,12bR,12cS,13aS,13bS,13cR)- [ACD/Index Name]
(1S,2R,4aS,6aS,6bR,8aR,10R,11R,12aS,12bR,12cS,13aS,13bS,13cR)-10,11-dihydroxy-1,2,6a,6b,12a-pentamethyl-9-methylideneoctadecahydro-2H,5H-13b,4a-(epoxymethano)piceno[13,14-b]oxiren-15-one
CHEMBL495472
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL495472/
ulmoidol

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

Density: 1.2±0.1 g/cm3
Boiling Point: 607.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.5±6.0 kJ/mol
Flash Point: 197.4±25.0 °C
Index of Refraction: 1.593
Molar Refractivity: 128.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 985.92
ACD/KOC (pH 5.5): 4837.20
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 985.92
ACD/KOC (pH 7.4): 4837.20
Polar Surface Area: 79 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 51.9±5.0 dyne/cm
Molar Volume: 377.8±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-015  (Modified Grain method)
    Subcooled liquid VP: 5.76E-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):  0.07923
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.03678 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.017E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -9.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2519
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5500  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8796  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5820
   Biowin6 (MITI Non-Linear Model):   0.0167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6849
 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):  7.68E-011 Pa (5.76E-013 mm Hg)
  Log Koa (Koawin est  ): 14.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.91E+004 
       Octanol/air (Koa) model:  144 
   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 =  96.4738 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.330 Hrs
   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
   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    :  2884
      Log Koc:  3.460 

 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 = 3.036 (BCF = 1086)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.306E+008  hours   (1.794E+007 days)
    Half-Life from Model Lake : 4.697E+009  hours   (1.957E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       0.0178          2.38         1000       
   Water     4.64            4.32e+003    1000       
   Soil      79.3            8.64e+003    1000       
   Sediment  16.1            3.89e+004    0          
     Persistence Time: 5.64e+003 hr

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