ChemSpider 2D Image | Roxburghiadiol B | C29H48O2

Roxburghiadiol B

  • Molecular FormulaC29H48O2
  • Average mass428.690 Da
  • Monoisotopic mass428.365417 Da
  • ChemSpider ID153278

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3β,5α,6α,9β)-14-Methyl-9,19-cycloergost-24(28)-en-3,6-diol [German] [ACD/IUPAC Name]
(3β,5α,6α,9β)-14-Methyl-9,19-cycloergost-24(28)-ene-3,6-diol [ACD/IUPAC Name]
(3β,5α,6α,9β)-14-Méthyl-9,19-cycloergost-24(28)-ène-3,6-diol [French] [ACD/IUPAC Name]
9,19-Cycloergost-24(28)-ene-3,6-diol, 14-methyl-, (3β,5α,6α,9β)- [ACD/Index Name]
Roxburghiadiol B
103629-94-3 [RN]
4-Bisnormethyl-24-methylenecycloarta-3,6-diol
9,19-Cycloergost-24(28)-ene-3,6-diol, 14-methyl-, (3β,5α,6α)-
9,19-Cycloergost-24(28)-ene-3,6-diol,14-methyl-, (3b,5a,6a)- (9CI)
Roxburghiadiol A

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

Density: 1.1±0.1 g/cm3
Boiling Point: 531.8±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.9±6.0 kJ/mol
Flash Point: 219.2±20.0 °C
Index of Refraction: 1.548
Molar Refractivity: 128.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 8.34
ACD/LogD (pH 5.5): 7.29
ACD/BCF (pH 5.5): 204330.08
ACD/KOC (pH 5.5): 220146.33
ACD/LogD (pH 7.4): 7.29
ACD/BCF (pH 7.4): 204330.08
ACD/KOC (pH 7.4): 220146.33
Polar Surface Area: 40 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 42.6±5.0 dyne/cm
Molar Volume: 405.0±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) =  9.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5E-012  (Modified Grain method)
    Subcooled liquid VP: 3.61E-010 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):  3.498e-005
       log Kow used: 9.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00037446 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.063E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.09  (KowWin est)
  Log Kaw used:  -3.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1252
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7232  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8744  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2812
   Biowin6 (MITI Non-Linear Model):   0.0189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9428
 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):  4.81E-008 Pa (3.61E-010 mm Hg)
  Log Koa (Koawin est  ): 12.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  62.3 
       Octanol/air (Koa) model:  1.84 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.7322 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.480 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    :  1.986E+005
      Log Koc:  5.298 

 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 = 1.946 (BCF = 88.28)
       log Kow used: 9.09 (estimated)

 Volatilization from Water:
    Henry LC:  4.02E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      303.7  hours   (12.65 days)
    Half-Life from Model Lake :       3486  hours   (145.3 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  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       0.00992         2.62         1000       
   Water     0.73            4.32e+003    1000       
   Soil      40.9            8.64e+003    1000       
   Sediment  58.3            3.89e+004    0          
     Persistence Time: 1.1e+004 hr

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