ChemSpider 2D Image | bonactin | C21H36O7

bonactin

  • Molecular FormulaC21H36O7
  • Average mass400.506 Da
  • Monoisotopic mass400.246094 Da
  • ChemSpider ID9677017

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2R)-2-{(2R,5S)-5-[(2S)-2-{[(2S)-2-{(2S,5R)-5-[(2R)-2-Hydroxybutyl]tetrahydro-2-furanyl}propanoyl]oxy}propyl]tetrahydro-2-furanyl}propanoic acid [ACD/IUPAC Name]
(2R)-2-{(2R,5S)-5-[(2S)-2-{[(2S)-2-{(2S,5R)-5-[(2R)-2-Hydroxybutyl]tetrahydro-2-furanyl}propanoyl]oxy}propyl]tetrahydro-2-furanyl}propansäure [German] [ACD/IUPAC Name]
2-Furanacetic acid, tetrahydro-α-methyl-5-[(2S)-2-[(2S)-1-oxo-2-[(2S,5R)-tetrahydro-5-[(2R)-2-hydroxybutyl]-2-furanyl]propoxy]propyl]-, (αR,2R,5S)- [ACD/Index Name]
Acide (2R)-2-{(2R,5S)-5-[(2S)-2-{[(2S)-2-{(2S,5R)-5-[(2R)-2-hydroxybutyl]tétrahydro-2-furanyl}propanoyl]oxy}propyl]tétrahydro-2-furanyl}propanoïque [French] [ACD/IUPAC Name]
bonactin
feigrisolide C

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

Density: 1.1±0.1 g/cm3
Boiling Point: 541.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.2±6.0 kJ/mol
Flash Point: 180.2±13.9 °C
Index of Refraction: 1.491
Molar Refractivity: 103.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 1.18
ACD/LogD (pH 5.5): 0.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.31
ACD/LogD (pH 7.4): -1.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 102 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 356.2±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.13E-012  (Modified Grain method)
    Subcooled liquid VP: 5.09E-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):  46.52
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2047.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-017  atm-m3/mole
   Group Method:   3.38E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.077E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -15.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2678
   Biowin2 (Non-Linear Model)     :   0.0242
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9615  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9944  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2855
   Biowin6 (MITI Non-Linear Model):   0.0366
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4130
 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):  6.79E-008 Pa (5.09E-010 mm Hg)
  Log Koa (Koawin est  ): 18.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  44.2 
       Octanol/air (Koa) model:  8.3E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.3747 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.798 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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.267E-002  L/mol-sec
  Kb Half-Life at pH 8:     353.901  days   
  Kb Half-Life at pH 7:       9.689  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.046E+014  hours   (4.359E+012 days)
    Half-Life from Model Lake : 1.141E+015  hours   (4.755E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       4.54e-007       3.6          1000       
   Water     16.5            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.396           3.24e+003    0          
     Persistence Time: 779 hr

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