ChemSpider 2D Image | cimigenol | C30H48O5

cimigenol

  • Molecular FormulaC30H48O5
  • Average mass488.699 Da
  • Monoisotopic mass488.350189 Da
  • ChemSpider ID13148746
  • defined stereocentres - 13 of 13 defined stereocentres


More details:






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

(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-22-(2-Hydroxy-2-propanyl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-2,9-diol [German] [ACD/IUPAC Name]
(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-22-(2-Hydroxy-2-propanyl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol [ACD/IUPAC Name]
(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-22-(2-Hydroxy-2-propanyl)-3,8,8,17,19-pentaméthyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tétracosane-2,9-diol [French] [ACD/IUPAC Name]
10,12a-Epoxy-2H,5H-cyclopropa[1',8'a]naphth[2',1':4,5]indeno[2,1-b]oxepin-2,13-diol, heptadecahydro-11-(1-hydroxy-1-methylethyl)-1,1,7a,8,13a-pentamethyl-, (2S,4aR,5aS,7aR,7bR,8R,10R,11S,12aS,13R,13aS ,13bR,15aR)- [ACD/Index Name]
cimigenol
SN559V4Y83
(23R,24S)-16β,23:16α,24-diepoxy-9β,19-cyclolanostane-3β,15α,25-triol
(2S,4aR,5aS,7aR,7bR,8R,10R,11S,12aS,13R,13aS,13bR,15aR)-11-(2-hydroxypropan-2-yl)-1,1,7a,8,13a-pentamethyloctadecahydro-10,12a-epoxycyclopropa[1',8a']naphtho[2',1':4,5]indeno[2,1-b]oxepine-2,13-diol
10,12a-epoxy-2H,5H-cyclopropa[1',8'a]naphth[2',1':4,5]indeno[2,1-b]oxepin-2,13-diol, heptadecahydro-11-(1-hydroxy-1-methylethyl)-1,1,7a,8,13a-pentamethyl-, (2S,4aR,5aS,7aR,7bR,8R,10R,11S,12aS,13R,13aS,13bR,15aR)-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 610.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.0±6.0 kJ/mol
Flash Point: 323.1±31.5 °C
Index of Refraction: 1.589
Molar Refractivity: 134.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.54
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 1238.53
ACD/KOC (pH 5.5): 5695.10
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 1238.53
ACD/KOC (pH 7.4): 5695.10
Polar Surface Area: 79 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 52.5±5.0 dyne/cm
Molar Volume: 399.4±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) =  8.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.16E-015  (Modified Grain method)
    Subcooled liquid VP: 1E-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):  2.878e-005
       log Kow used: 8.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.080558 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.376E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.74  (KowWin est)
  Log Kaw used:  -10.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.802
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1499
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9369  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3080  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3170
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9540
 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):  1.33E-010 Pa (1E-012 mm Hg)
  Log Koa (Koawin est  ): 18.802
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E+004 
       Octanol/air (Koa) model:  1.56E+006 
   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 =  97.5444 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.316 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4230
      Log Koc:  3.626 

 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 = 2.420 (BCF = 262.8)
       log Kow used: 8.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.105E+008  hours   (2.544E+007 days)
    Half-Life from Model Lake :  6.66E+009  hours   (2.775E+008 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       0.00992         2.63         1000       
   Water     0.731           4.32e+003    1000       
   Soil      41              8.64e+003    1000       
   Sediment  58.3            3.89e+004    0          
     Persistence Time: 1.1e+004 hr




                    

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