ChemSpider 2D Image | Galbonolide B | C21H32O5

Galbonolide B

  • Molecular FormulaC21H32O5
  • Average mass364.476 Da
  • Monoisotopic mass364.224976 Da
  • ChemSpider ID4943308
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:



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(3R,5S,7E,9S,12E,14S)-14-Ethyl-5-hydroxy-5-(hydroxymethyl)-3,7,9,13-tetramethyl-11-methyleneoxacyclotetradeca-7,12-diene-2,4-dione [ACD/IUPAC Name]
(3R,5S,7E,9S,12E,14S)-14-Éthyl-5-hydroxy-5-(hydroxyméthyl)-3,7,9,13-tétraméthyl-11-méthylèneoxacyclotétradéca-7,12-diène-2,4-dione [French] [ACD/IUPAC Name]
(3R,5S,7E,9S,12E,14S)-14-Ethyl-5-hydroxy-5-(hydroxymethyl)-3,7,9,13-tetramethyl-11-methylenoxacyclotetradeca-7,12-dien-2,4-dion [German] [ACD/IUPAC Name]
(3R,5S,7E,9S,12E,14S)-14-ethyl-5-hydroxy-5-(hydroxymethyl)-3,7,9,13-tetramethyl-11-methylideneoxacyclotetradeca-7,12-diene-2,4-dione
Galbonolide B
Oxacyclotetradeca-7,12-diene-2,4-dione, 14-ethyl-5-hydroxy-5-(hydroxymethyl)-3,7,9,13-tetramethyl-11-methylene-, (3R,5S,7E,9S,12E,14S)- [ACD/Index Name]
(7E,12E)-(3R,5S,9S,14S)-14-Ethyl-5-hydroxy-5-hydroxymethyl-3,7,9,13-tetramethyl-11-methylene-oxacyclotetradeca-7,12-diene-2,4-dione
100157-26-4 [RN]
Erythronolide A, 6,7,10,11,12,20-hexadehydro-9-deoxo-3,5,6,11,12-pentadeoxy-4,17-dihydroxy-3-oxo-
Neorustmicin A

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

Density: 1.1±0.1 g/cm3
Boiling Point: 546.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.9±6.0 kJ/mol
Flash Point: 185.3±23.6 °C
Index of Refraction: 1.519
Molar Refractivity: 101.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 229.29
ACD/KOC (pH 5.5): 1702.83
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 229.00
ACD/KOC (pH 7.4): 1700.68
Polar Surface Area: 84 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 42.2±5.0 dyne/cm
Molar Volume: 333.4±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-013  (Modified Grain method)
    Subcooled liquid VP: 1.29E-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):  1.546
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.993 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.567E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -6.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.180
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7298
   Biowin2 (Non-Linear Model)     :   0.7014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4593  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5046  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5205
   Biowin6 (MITI Non-Linear Model):   0.1035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3471
 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):  1.72E-009 Pa (1.29E-011 mm Hg)
  Log Koa (Koawin est  ): 10.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E+003 
       Octanol/air (Koa) model:  0.00372 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.229 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 303.6615 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.361 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   143.000000 E-17 cm3/molecule-sec
      Half-Life =     0.008 Days (at 7E11 mol/cm3)
      Half-Life =     11.540 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  26.72
      Log Koc:  1.427 

 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 = 2.469 (BCF = 294.7)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.248E+004  hours   (2187 days)
    Half-Life from Model Lake : 5.727E+005  hours   (2.386E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       0.00673         0.157        1000       
   Water     16.7            900          1000       
   Soil      78              1.8e+003     1000       
   Sediment  5.23            8.1e+003     0          
     Persistence Time: 1.11e+003 hr




                    

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