ChemSpider 2D Image | xenitorin B | C15H22O

xenitorin B

  • Molecular FormulaC15H22O
  • Average mass218.335 Da
  • Monoisotopic mass218.167068 Da
  • ChemSpider ID10005575

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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Natural Product Updates

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

(1R,4aR,7S,8aR)-1-Isopropényl-4,7-diméthyl-4a,5,6,7,8,8a-hexahydro-2(1H)-naphtalénone [French] [ACD/IUPAC Name]
(1R,4aR,7S,8aR)-1-Isopropenyl-4,7-dimethyl-4a,5,6,7,8,8a-hexahydro-2(1H)-naphthalenone [ACD/IUPAC Name]
(1R,4aR,7S,8aR)-1-Isopropenyl-4,7-dimethyl-4a,5,6,7,8,8a-hexahydro-2(1H)-naphthalinon [German] [ACD/IUPAC Name]
2(1H)-Naphthalenone, 4a,5,6,7,8,8a-hexahydro-4,7-dimethyl-1-(1-methylethenyl)-, (1R,4aR,7S,8aR)- [ACD/Index Name]
xenitorin B

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

Density: 0.9±0.1 g/cm3
Boiling Point: 316.0±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.7±3.0 kJ/mol
Flash Point: 141.1±13.2 °C
Index of Refraction: 1.487
Molar Refractivity: 66.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 4.23
ACD/BCF (pH 5.5): 971.45
ACD/KOC (pH 5.5): 4786.26
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 971.45
ACD/KOC (pH 7.4): 4786.26
Polar Surface Area: 17 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 29.1±3.0 dyne/cm
Molar Volume: 231.7±3.0 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):  302.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00139  (Modified Grain method)
    Subcooled liquid VP: 0.0032 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):  2.549
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1366 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.567E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -2.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.089
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6504
   Biowin2 (Non-Linear Model)     :   0.3671
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6942  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5105  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3091
   Biowin6 (MITI Non-Linear Model):   0.0686
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2173
 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):  0.427 Pa (0.0032 mm Hg)
  Log Koa (Koawin est  ): 7.089
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.03E-006 
       Octanol/air (Koa) model:  3.01E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000254 
       Mackay model           :  0.000562 
       Octanol/air (Koa) model:  0.000241 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.3947 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.837 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.593750 E-17 cm3/molecule-sec
      Half-Life =     0.133 Days (at 7E11 mol/cm3)
      Half-Life =      3.200 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000408 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2318
      Log Koc:  3.365 

 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 = 3.032 (BCF = 1077)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  0.000141 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.643  hours
    Half-Life from Model Lake :      207.3  hours   (8.637 days)

 Removal In Wastewater Treatment:
    Total removal:              73.15  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.93  percent
    Total to Air:                1.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.058           1.1          1000       
   Water     10.1            900          1000       
   Soil      73.3            1.8e+003     1000       
   Sediment  16.6            8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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