ChemSpider 2D Image | rabdoternin B | C20H28O7

rabdoternin B

  • Molecular FormulaC20H28O7
  • Average mass380.432 Da
  • Monoisotopic mass380.183502 Da
  • ChemSpider ID2343204

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1α,5β,6β,7β,8α,9β,10α,13α,15β)-1,6,7,14,15-Pentahydroxy-7,20-epoxykaur-16-en-20-on [German] [ACD/IUPAC Name]
(1α,5β,6β,7β,8α,9β,10α,13α,15β)-1,6,7,14,15-Pentahydroxy-7,20-epoxykaur-16-en-20-one [ACD/IUPAC Name]
(1α,5β,6β,7β,8α,9β,10α,13α,15β)-1,6,7,14,15-Pentahydroxy-7,20-époxykaur-16-én-20-one [French] [ACD/IUPAC Name]
rabdoternin B
(-)-Rabdoternin B
128887-81-0 [RN]
Kaur-16-en-20-oic acid, 1,6,7,7,14,15-hexahydroxy-, 20,7-lactone, (1α,6β,7α,14R,15β)-

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

Density: 1.5±0.1 g/cm3
Boiling Point: 634.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 107.4±6.0 kJ/mol
Flash Point: 227.1±25.0 °C
Index of Refraction: 1.655
Molar Refractivity: 93.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 0.57
ACD/LogD (pH 5.5): 0.72
ACD/BCF (pH 5.5): 2.09
ACD/KOC (pH 5.5): 58.98
ACD/LogD (pH 7.4): 0.72
ACD/BCF (pH 7.4): 2.09
ACD/KOC (pH 7.4): 58.90
Polar Surface Area: 127 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 75.8±5.0 dyne/cm
Molar Volume: 254.4±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.64E-016  (Modified Grain method)
    Subcooled liquid VP: 1.68E-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):  82.09
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3145e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.659E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -12.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.050
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6398
   Biowin2 (Non-Linear Model)     :   0.3240
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2901  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4319  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0183
   Biowin6 (MITI Non-Linear Model):   0.4347
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3080
 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):  2.24E-011 Pa (1.68E-013 mm Hg)
  Log Koa (Koawin est  ): 14.050
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E+005 
       Octanol/air (Koa) model:  27.5 
   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 = 121.1139 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.060 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    :  821.7
      Log Koc:  2.915 

 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 = 0.826 (BCF = 6.697)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.49E+010  hours   (2.288E+009 days)
    Half-Life from Model Lake : 5.989E+011  hours   (2.496E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       0.0916          1.94         1000       
   Water     29.5            900          1000       
   Soil      70.3            1.8e+003     1000       
   Sediment  0.111           8.1e+003     0          
     Persistence Time: 886 hr

Click to predict properties on the Chemicalize site


Advertisement