ChemSpider 2D Image | Rubiarbonol B | C30H50O3

Rubiarbonol B

  • Molecular FormulaC30H50O3
  • Average mass458.716 Da
  • Monoisotopic mass458.376007 Da
  • ChemSpider ID10197993

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1R,3S,3aS,5aS,5bS,6S,7aR,9S,11aS,13aR,13bS)-3-Isopropyl-3a,5a,8,8,11a,13a-hexamethyl-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-1,6,9-triol [German] [ACD/IUPAC Name]
(1R,3S,3aS,5aS,5bS,6S,7aR,9S,11aS,13aR,13bS)-3-Isopropyl-3a,5a,8,8,11a,13a-hexamethyl-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene-1,6,9-triol [ACD/IUPAC Name]
(1R,3S,3aS,5aS,5bS,6S,7aR,9S,11aS,13aR,13bS)-3-Isopropyl-3a,5a,8,8,11a,13a-hexaméthyl-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadécahydro-1H-cyclopenta[a]chrysène-1,6,9-triol [French] [ACD/IUPAC Name]
1H-Cyclopenta[a]chrysene-1,6,9-triol, 2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-3a,5a,8,8,11a,13a-hexamethyl-3-(1-methylethyl)-, (1R,3S,3aS,5aS,5bS,6S,7aR,9S,11aS,13aR,13bS)- [ACD/Index Name]
Rubiarbonol B
[130288-60-7] [RN]
130288-60-7 [RN]
3β,7β,19α-Trihydroxy-5α-arbor-9(11)-ene
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL484022/
MFCD20274966

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 555.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.4 mmHg at 25°C
    Enthalpy of Vaporization: 96.1±6.0 kJ/mol
    Flash Point: 226.5±24.7 °C
    Index of Refraction: 1.560
    Molar Refractivity: 134.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 6.82
    ACD/LogD (pH 5.5): 6.56
    ACD/BCF (pH 5.5): 56813.71
    ACD/KOC (pH 5.5): 88068.27
    ACD/LogD (pH 7.4): 6.56
    ACD/BCF (pH 7.4): 56813.71
    ACD/KOC (pH 7.4): 88068.27
    Polar Surface Area: 61 Å2
    Polarizability: 53.5±0.5 10-24cm3
    Surface Tension: 45.6±5.0 dyne/cm
    Molar Volume: 417.4±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) =  6.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-014  (Modified Grain method)
    Subcooled liquid VP: 2.84E-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):  0.003798
       log Kow used: 6.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1851 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.306E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.49  (KowWin est)
  Log Kaw used:  -5.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0857
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6047  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8070  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3529
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8767
 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):  3.79E-010 Pa (2.84E-012 mm Hg)
  Log Koa (Koawin est  ): 11.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.92E+003 
       Octanol/air (Koa) model:  0.0804 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.865 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.4485 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.927 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  4.331E+005
      Log Koc:  5.637 

 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 = 4.294 (BCF = 1.966e+004)
       log Kow used: 6.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5431  hours   (226.3 days)
    Half-Life from Model Lake : 5.942E+004  hours   (2476 days)

 Removal In Wastewater Treatment:
    Total removal:              93.42  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.65  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       0.00551         1.24         1000       
   Water     1.04            4.32e+003    1000       
   Soil      43              8.64e+003    1000       
   Sediment  56              3.89e+004    0          
     Persistence Time: 1.01e+004 hr

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