ChemSpider 2D Image | (5Z)-5-[(6E)-13-(3-Furyl)-10-hydroxy-2,6,10-trimethyl-6-tridecen-1-ylidene]-4-hydroxy-3-methyl-2(5H)-furanone | C25H36O5

(5Z)-5-[(6E)-13-(3-Furyl)-10-hydroxy-2,6,10-trimethyl-6-tridecen-1-ylidene]-4-hydroxy-3-methyl-2(5H)-furanone

  • Molecular FormulaC25H36O5
  • Average mass416.550 Da
  • Monoisotopic mass416.256287 Da
  • ChemSpider ID10471453

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-5-[(6E)-13-(3-Furyl)-10-hydroxy-2,6,10-trimethyl-6-tridecen-1-yliden]-4-hydroxy-3-methyl-2(5H)-furanon [German] [ACD/IUPAC Name]
(5Z)-5-[(6E)-13-(3-Furyl)-10-hydroxy-2,6,10-trimethyl-6-tridecen-1-ylidene]-4-hydroxy-3-methyl-2(5H)-furanone [ACD/IUPAC Name]
(5Z)-5-[(6E)-13-(3-Furyl)-10-hydroxy-2,6,10-triméthyl-6-tridécén-1-ylidène]-4-hydroxy-3-méthyl-2(5H)-furanone [French] [ACD/IUPAC Name]
2(5H)-Furanone, 5-[(6E)-13-(3-furanyl)-10-hydroxy-2,6,10-trimethyl-6-tridecen-1-ylidene]-4-hydroxy-3-methyl-, (5Z)- [ACD/Index Name]
8-hydroxy-12E,20Z-variabilin

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

Density: 1.1±0.1 g/cm3
Boiling Point: 578.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 303.6±30.1 °C
Index of Refraction: 1.570
Molar Refractivity: 120.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.48
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 497.98
ACD/KOC (pH 5.5): 1502.05
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 8.59
ACD/KOC (pH 7.4): 25.91
Polar Surface Area: 80 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 365.7±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) =  6.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.06E-015  (Modified Grain method)
    Subcooled liquid VP: 9.97E-013 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):  0.02133
       log Kow used: 6.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.023536 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.54E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.300E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.52  (KowWin est)
  Log Kaw used:  -5.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.359
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7529
   Biowin2 (Non-Linear Model)     :   0.7585
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2918  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3832  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3236
   Biowin6 (MITI Non-Linear Model):   0.0852
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0509
 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):  1.33E-010 Pa (9.97E-013 mm Hg)
  Log Koa (Koawin est  ): 12.359
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.26E+004 
       Octanol/air (Koa) model:  0.561 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 307.3253 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.059 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    77.222504 E-17 cm3/molecule-sec
      Half-Life =     0.015 Days (at 7E11 mol/cm3)
      Half-Life =     21.370 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    :  6511
      Log Koc:  3.814 

 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 = 2.817 (BCF = 655.9)
       log Kow used: 6.52 (estimated)

 Volatilization from Water:
    Henry LC:  3.54E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.376E+004  hours   (1407 days)
    Half-Life from Model Lake : 3.684E+005  hours   (1.535E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.46  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.69  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       0.00415         0.25         1000       
   Water     2.63            900          1000       
   Soil      30.6            1.8e+003     1000       
   Sediment  66.7            8.1e+003     0          
     Persistence Time: 2.85e+003 hr

Click to predict properties on the Chemicalize site


Advertisement