ChemSpider 2D Image | Phaseolinone | C15H20O5

Phaseolinone

  • Molecular FormulaC15H20O5
  • Average mass280.316 Da
  • Monoisotopic mass280.131073 Da
  • ChemSpider ID102914

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1aS,6R,7R,7aR,7bR)-6-Hydroxy-1a-[(2R)-2-(hydroxymethyl)-2-oxiranyl]-7,7a-dimethyl-4,5,6,7,7a,7b-hexahydronaphtho[1,2-b]oxiren-2(1aH)-on [German] [ACD/IUPAC Name]
(1aS,6R,7R,7aR,7bR)-6-Hydroxy-1a-[(2R)-2-(hydroxymethyl)-2-oxiranyl]-7,7a-dimethyl-4,5,6,7,7a,7b-hexahydronaphtho[1,2-b]oxiren-2(1aH)-one [ACD/IUPAC Name]
(1aS,6R,7R,7aR,7bR)-6-Hydroxy-1a-[(2R)-2-(hydroxyméthyl)-2-oxiranyl]-7,7a-diméthyl-4,5,6,7,7a,7b-hexahydronaphto[1,2-b]oxirén-2(1aH)-one [French] [ACD/IUPAC Name]
85431-61-4 [RN]
Naphth[1,2-b]oxiren-2(1aH)-one, 4,5,6,7,7a,7b-hexahydro-6-hydroxy-1a-[(2R)-2-(hydroxymethyl)oxiranyl]-7,7a-dimethyl-, (1aS,6R,7R,7aR,7bR)- [ACD/Index Name]
Phaseolinone
(1AS,6R,7R,7AR,7BR)-6-HYDROXY-1A-[(2R)-2-(HYDROXYMETHYL)OXIRAN-2-YL]-7,7A-DIMETHYL-1AH,2H,4H,5H,6H,7H,7AH,7BH-NAPHTHO[1,2-B]OXIREN-2-ONE
(1AS,6R,7R,7AR,7BR)-6-HYDROXY-1A-[(2R)-2-(HYDROXYMETHYL)OXIRAN-2-YL]-7,7A-DIMETHYL-4H,5H,6H,7H,7BH-NAPHTHO[1,2-B]OXIREN-2-ONE
Naphth(1,2-b)oxiren-2(1aH)-one, 4,5,6,7,7a,7b-hexahydro-6-hydroxy-1a-((2R)-2-(hydroxymethyl)oxiranyl)-7,7a-dimethyl-, (1aS,6R,7R,7aR,7bR)-
NAPHTH[1,2-B]OXIREN-2(1AH)-ONE,4,5,6,7,7A,7BHEXAHYDRO- 6-HYDROXY-1A-[2-(HYDROXYMETHYL)- OXIRANYL]-7,7A-DIMETHYL-

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

OI28985TOJ [DBID]
CCRIS 1276 [DBID]
UNII:OI28985TOJ [DBID]
  • Miscellaneous

    • Compound Source:

      Isolated from a microorganism Susan Richardson [Structure found in DOI: 10.1021/np060480t]
      Xylaria sp. (Xylariaceae) Susan Richardson [Structure found in DOI: 10.1021/np060480t]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 471.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 84.6±6.0 kJ/mol
Flash Point: 178.2±22.2 °C
Index of Refraction: 1.608
Molar Refractivity: 69.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.52
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.51
ACD/KOC (pH 5.5): 46.77
ACD/LogD (pH 7.4): 0.54
ACD/BCF (pH 7.4): 1.51
ACD/KOC (pH 7.4): 46.77
Polar Surface Area: 83 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 59.5±5.0 dyne/cm
Molar Volume: 201.4±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-009  (Modified Grain method)
    Subcooled liquid VP: 4.69E-008 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):  504.9
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1878e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.23E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.110E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -12.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3081
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2235  (months      )
   Biowin4 (Primary Survey Model) :   3.2002  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6769
   Biowin6 (MITI Non-Linear Model):   0.2841
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2558
 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):  6.25E-006 Pa (4.69E-008 mm Hg)
  Log Koa (Koawin est  ): 14.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.48 
       Octanol/air (Koa) model:  47.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.945 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.5697 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.193 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  4.799E-003  L/mol-sec
  Ka Half-Life at pH 7:      45.768  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.652 (BCF = 4.489)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  7.23E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.356E+011  hours   (5.649E+009 days)
    Half-Life from Model Lake : 1.479E+012  hours   (6.163E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       1.36e-006       2.17         1000       
   Water     28.6            1.44e+003    1000       
   Soil      71.3            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.68e+003 hr

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