ChemSpider 2D Image | Betaenone B | C21H36O5

Betaenone B

  • Molecular FormulaC21H36O5
  • Average mass368.508 Da
  • Monoisotopic mass368.256287 Da
  • ChemSpider ID139645
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(2S,3R,4R,4aS,5R,7R,8aS)-3-[(2R)-2-Butanyl]-2,7-dihydroxy-4-(3-hydroxypropanoyl)-2,4,5,7-tétraméthyloctahydro-1(2H)-naphtalénone [French] [ACD/IUPAC Name]
(2S,3R,4R,4aS,5R,7R,8aS)-3-[(2R)-2-Butanyl]-2,7-dihydroxy-4-(3-hydroxypropanoyl)-2,4,5,7-tetramethyloctahydro-1(2H)-naphthalenone [ACD/IUPAC Name]
(2S,3R,4R,4aS,5R,7R,8aS)-3-[(2R)-2-Butanyl]-2,7-dihydroxy-4-(3-hydroxypropanoyl)-2,4,5,7-tetramethyloctahydro-1(2H)-naphthalinon [German] [ACD/IUPAC Name]
1(2H)-Naphthalenone, octahydro-2,7-dihydroxy-4-(3-hydroxy-1-oxopropyl)-2,4,5,7-tetramethyl-3-((1R)-1-methylpropyl)-, (2S,3R,4R,4aS,5R,7R,8aS)-
1(2H)-Naphthalenone, octahydro-2,7-dihydroxy-4-(3-hydroxy-1-oxopropyl)-2,4,5,7-tetramethyl-3-[(1R)-1-methylpropyl]-, (2S,3R,4R,4aS,5R,7R,8aS)- [ACD/Index Name]
85269-23-4 [RN]
Betaenone B [Wiki]
C9873620HS
(2S,3R,4R,4aS,5R,7R,8aS)-2,7-dihydroxy-4-(3-hydroxy-1-oxopropyl)-2,4,5,7-tetramethyl-3-sec-butyl-1-decalinone
(2S,3R,4R,4aS,5R,7R,8aS)-2,7-dihydroxy-4-(3-hydroxypropanoyl)-2,4,5,7-tetramethyl-3-sec-butyl-decalin-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC376691 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 517.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 90.8±6.0 kJ/mol
Flash Point: 280.6±26.6 °C
Index of Refraction: 1.503
Molar Refractivity: 99.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 26.44
ACD/KOC (pH 5.5): 362.85
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 26.44
ACD/KOC (pH 7.4): 362.85
Polar Surface Area: 95 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 338.0±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-012  (Modified Grain method)
    Subcooled liquid VP: 9.12E-011 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):  61.12
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  729.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.520E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -8.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.508
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1927
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8634  (months      )
   Biowin4 (Primary Survey Model) :   2.9407  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4045
   Biowin6 (MITI Non-Linear Model):   0.0481
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4652
 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):  1.22E-008 Pa (9.12E-011 mm Hg)
  Log Koa (Koawin est  ): 10.508
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  247 
       Octanol/air (Koa) model:  0.00791 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.387 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.1259 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.105 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  24.27
      Log Koc:  1.385 

 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 = 1.007 (BCF = 10.17)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.92E+006  hours   (3.717E+005 days)
    Half-Life from Model Lake : 9.731E+007  hours   (4.055E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  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       0.073           2.21         1000       
   Water     24.2            1.44e+003    1000       
   Soil      75.6            2.88e+003    1000       
   Sediment  0.129           1.3e+004     0          
     Persistence Time: 1.29e+003 hr




                    

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