ChemSpider 2D Image | (2'S,3R,5aS,5bR,7aR,8S,11aR,11bR,13S,13aS)-2',3,5b,11a,13a-Pentamethyl-1-oxo-1,4,5,5a,5b,6,7,7a,9,10,11,11a,11b,12,13,13a-hexadecahydro-3H-spiro[chryseno[1,2-c]furan-8,1'-cyclopropan]-13-yl 3-hydroxyb utanoate | C31H46O5

(2'S,3R,5aS,5bR,7aR,8S,11aR,11bR,13S,13aS)-2',3,5b,11a,13a-Pentamethyl-1-oxo-1,4,5,5a,5b,6,7,7a,9,10,11,11a,11b,12,13,13a-hexadecahydro-3H-spiro[chryseno[1,2-c]furan-8,1'-cyclopropan]-13-yl 3-hydroxyb utanoate

  • Molecular FormulaC31H46O5
  • Average mass498.694 Da
  • Monoisotopic mass498.334534 Da
  • ChemSpider ID8776782

  • defined stereocentres - 10 of 11 defined stereocentres

More details:

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

(2'S,3R,5aS,5bR,7aR,8S,11aR,11bR,13S,13aS)-2',3,5b,11a,13a-Pentamethyl-1-oxo-1,4,5,5a,5b,6,7,7a,9,10,11,11a,11b,12,13,13a-hexadecahydro-3H-spiro[chryseno[1,2-c]furan-8,1'-cyclopropan]-13-yl 3-hydroxyb utanoate [ACD/IUPAC Name]
Butanoic acid, 3-hydroxy-, (2'S,3R,5aS,5bR,7aR,8S,11aR,11bR,13S,13aS)-1,4,5,5a,5b,6,7,7a,9,10,11,11a,11b,12,13,13a-hexadecahydro-2',3,5b,11a,13a-pentamethyl-1-oxospiro[chryseno[1,2-c]furan-8(3H),1'-cy clopropan]-13-yl ester [ACD/Index Name]
honulactone B

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

Density: 1.2±0.1 g/cm3
Boiling Point: 631.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 107.1±6.0 kJ/mol
Flash Point: 200.5±23.6 °C
Index of Refraction: 1.563
Molar Refractivity: 137.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.70
ACD/LogD (pH 5.5): 6.58
ACD/BCF (pH 5.5): 59453.91
ACD/KOC (pH 5.5): 90978.66
ACD/LogD (pH 7.4): 6.58
ACD/BCF (pH 7.4): 59453.91
ACD/KOC (pH 7.4): 90978.66
Polar Surface Area: 73 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 47.4±5.0 dyne/cm
Molar Volume: 424.5±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) =  6.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.91E-015  (Modified Grain method)
    Subcooled liquid VP: 1.42E-012 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):  0.008554
       log Kow used: 6.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012202 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.534E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.37  (KowWin est)
  Log Kaw used:  -8.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.694
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2815
   Biowin2 (Non-Linear Model)     :   0.1559
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6890  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1018  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6010
   Biowin6 (MITI Non-Linear Model):   0.0704
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4851
 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):  1.89E-010 Pa (1.42E-012 mm Hg)
  Log Koa (Koawin est  ): 14.694
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E+004 
       Octanol/air (Koa) model:  121 
   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 =  76.9915 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.667 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  2.878E+005
      Log Koc:  5.459 

 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 = 4.206 (BCF = 1.607e+004)
       log Kow used: 6.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.127E+007  hours   (4.696E+005 days)
    Half-Life from Model Lake :  1.23E+008  hours   (5.123E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.23  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.45  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       0.0077          1.76         1000       
   Water     1.12            4.32e+003    1000       
   Soil      44.2            8.64e+003    1000       
   Sediment  54.7            3.89e+004    0          
     Persistence Time: 9.97e+003 hr

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