2(5H)-Furanone, 5-(7-hydroxy-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,5-nonadienyl)-4-(hydroxymethyl)-

Molecular FormulaC₂₅H₃₈O₅
Average mass418.566 Da
Monoisotopic mass418.271912 Da
ChemSpider ID4948198

- Double-bond stereo

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Names and Synonyms

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

2(5H)-Furanone, 5-(7-hydroxy-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,5-nonadienyl)-4-(hydroxymethyl)-

2(5H)-Furanone, 5-[(2Z,5E)-7-hydroxy-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,5-nonadien-1-yl]-4-(hydroxymethyl)- [ACD/Index Name]

5-[(2Z,5E)-7-Hydroxy-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,5-nonadien-1-yl]-4-(hydroxymethyl)-2(5H)-furanon [German] [ACD/IUPAC Name]

5-[(2Z,5E)-7-Hydroxy-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,5-nonadien-1-yl]-4-(hydroxymethyl)-2(5H)-furanone [ACD/IUPAC Name]

5-[(2Z,5E)-7-Hydroxy-3-(hydroxyméthyl)-7-méthyl-9-(2,6,6-triméthyl-1-cyclohexén-1-yl)-2,5-nonadién-1-yl]-4-(hydroxyméthyl)-2(5H)-furanone [French] [ACD/IUPAC Name]

147663-79-4 [RN]

2(5H)-Furanone,5-[7-hydroxy-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,5-nonadienyl]-4-(hydroxymethyl)-(9CI)

2-[(2Z,5E)-7-hydroxy-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,5-dienyl]-3-(hydroxymethyl)-2H-furan-5-one

luffariolide G

Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.1±0.1 g/cm³
Boiling Point:	619.3±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization:	105.3±6.0 kJ/mol
Flash Point:	205.0±25.0 °C
Index of Refraction:	1.533
Molar Refractivity:	119.3±0.3 cm³
#H bond acceptors:	5
#H bond donors:	3
#Freely Rotating Bonds:	10
#Rule of 5 Violations:	0

ACD/LogP:	4.65
ACD/LogD (pH 5.5):	4.49
ACD/BCF (pH 5.5):	1508.19
ACD/KOC (pH 5.5):	6557.46
ACD/LogD (pH 7.4):	4.49
ACD/BCF (pH 7.4):	1508.19
ACD/KOC (pH 7.4):	6557.46
Polar Surface Area:	87 Å²
Polarizability:	47.3±0.5 10^-24cm³
Surface Tension:	41.4±3.0 dyne/cm
Molar Volume:	384.5±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-016  (Modified Grain method)
    Subcooled liquid VP: 4.79E-014 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):  0.1322
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.149 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.26E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.332E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -7.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6721
   Biowin2 (Non-Linear Model)     :   0.4834
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3101  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4248  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6626
   Biowin6 (MITI Non-Linear Model):   0.2775
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1720
 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):  6.39E-012 Pa (4.79E-014 mm Hg)
  Log Koa (Koawin est  ): 12.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.7E+005 
       Octanol/air (Koa) model:  1.09 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 305.6759 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 313.2759 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   25.194 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   24.583 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   139.687500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   140.256241 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    11.814 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    11.766 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  2839
      Log Koc:  3.453 

 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 = 3.131 (BCF = 1353)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  5.26E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.277E+006  hours   (9.489E+004 days)
    Half-Life from Model Lake : 2.484E+007  hours   (1.035E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       0.00542         0.159        1000       
   Water     11.9            900          1000       
   Soil      62              1.8e+003     1000       
   Sediment  26.1            8.1e+003     0          
     Persistence Time: 1.4e+003 hr

Click to predict properties on the Chemicalize site

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2(5H)-Furanone, 5-(7-hydroxy-3-(hydroxymethyl)-7-methyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,5-nonadienyl)-4-(hydroxymethyl)-

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