ChemSpider 2D Image | verbalactone | C20H36O6

verbalactone

  • Molecular FormulaC20H36O6
  • Average mass372.496 Da
  • Monoisotopic mass372.251190 Da
  • ChemSpider ID9660403

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(4R,6R,10R,12R)-4,10-Dihydroxy-6,12-dipentyl-1,7-dioxacyclododecan-2,8-dion [German] [ACD/IUPAC Name]
(4R,6R,10R,12R)-4,10-Dihydroxy-6,12-dipentyl-1,7-dioxacyclododecane-2,8-dione [ACD/IUPAC Name]
(4R,6R,10R,12R)-4,10-Dihydroxy-6,12-dipentyl-1,7-dioxacyclododécane-2,8-dione [French] [ACD/IUPAC Name]
1,7-Dioxacyclododecane-2,8-dione, 4,10-dihydroxy-6,12-dipentyl-, (4R,6R,10R,12R)- [ACD/Index Name]
verbalactone
4R,6R,10R,12R,4,10-dihydroxy-2,8-dioxo-6,12-dipentyl-1,7-dioxacyclododecane
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL464474/

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

Density: 1.0±0.1 g/cm3
Boiling Point: 576.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.1±6.0 kJ/mol
Flash Point: 196.4±23.6 °C
Index of Refraction: 1.469
Molar Refractivity: 99.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 244.17
ACD/KOC (pH 5.5): 1781.22
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 244.17
ACD/KOC (pH 7.4): 1781.22
Polar Surface Area: 93 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 356.1±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.21E-015  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  0.8707
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.836 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-011  atm-m3/mole
   Group Method:   8.48E-016  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.185E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -9.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.500
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4529
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5730  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.5653  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1385
   Biowin6 (MITI Non-Linear Model):   0.9293
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5364
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.6E-010 Pa (1.2E-012 mm Hg)
  Log Koa (Koawin est  ): 13.500
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.88E+004 
       Octanol/air (Koa) model:  7.76 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.8661 E-12 cm3/molecule-sec
      Half-Life =     0.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.861 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    :  38.11
      Log Koc:  1.581 

 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 = 1.650 (BCF = 44.66)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.532E+007  hours   (2.722E+006 days)
    Half-Life from Model Lake : 7.126E+008  hours   (2.969E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       0.633           5.72         1000       
   Water     23.7            208          1000       
   Soil      71.6            416          1000       
   Sediment  4.09            1.87e+003    0          
     Persistence Time: 326 hr

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