ChemSpider 2D Image | cyclolinteinone | C25H36O3

cyclolinteinone

  • Molecular FormulaC25H36O3
  • Average mass384.552 Da
  • Monoisotopic mass384.266449 Da
  • ChemSpider ID4948233

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2(5H)-Furanone, 4-[(3E,7E)-4,8-dimethyl-10-[(1R,6R)-1,2,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3,7-decadien-1-yl]- [ACD/Index Name]
4-{(3E,7E)-4,8-Dimethyl-10-[(1R,6R)-1,2,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3,7-decadien-1-yl}-2(5H)-furanon [German] [ACD/IUPAC Name]
4-{(3E,7E)-4,8-Dimethyl-10-[(1R,6R)-1,2,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3,7-decadien-1-yl}-2(5H)-furanone [ACD/IUPAC Name]
4-{(3E,7E)-4,8-Diméthyl-10-[(1R,6R)-1,2,6-triméthyl-4-oxo-2-cyclohexén-1-yl]-3,7-décadién-1-yl}-2(5H)-furanone [French] [ACD/IUPAC Name]
4-{(3E,7E)-4,8-Dimethyl-10-[(1R,6R)-1,2,6-trimethyl-4-oxocyclohex-2-en-1-yl]deca-3,7-dien-1-yl}furan-2(5H)-one
cyclolinteinone
159934-16-4 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 541.9±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 231.9±29.9 °C
Index of Refraction: 1.506
Molar Refractivity: 114.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.89
ACD/LogD (pH 5.5): 5.90
ACD/BCF (pH 5.5): 17968.19
ACD/KOC (pH 5.5): 38633.21
ACD/LogD (pH 7.4): 5.90
ACD/BCF (pH 7.4): 17968.19
ACD/KOC (pH 7.4): 38633.21
Polar Surface Area: 43 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 385.7±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) =  7.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.05E-010  (Modified Grain method)
    Subcooled liquid VP: 2.89E-008 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):  0.002164
       log Kow used: 7.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0010173 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.470E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.31  (KowWin est)
  Log Kaw used:  -4.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.358
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5615
   Biowin2 (Non-Linear Model)     :   0.3661
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2549  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3462  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4724
   Biowin6 (MITI Non-Linear Model):   0.1461
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4548
 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):  3.85E-006 Pa (2.89E-008 mm Hg)
  Log Koa (Koawin est  ): 11.358
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.779 
       Octanol/air (Koa) model:  0.056 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  0.817 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 301.4489 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.547 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    94.531250 E-17 cm3/molecule-sec
      Half-Life =     0.012 Days (at 7E11 mol/cm3)
      Half-Life =     17.457 Min
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.221E+005
      Log Koc:  5.087 

 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 = 4.380 (BCF = 2.399e+004)
       log Kow used: 7.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      526.3  hours   (21.93 days)
    Half-Life from Model Lake :       5906  hours   (246.1 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  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       0.00337         0.217        1000       
   Water     2.02            900          1000       
   Soil      28.5            1.8e+003     1000       
   Sediment  69.4            8.1e+003     0          
     Persistence Time: 3.06e+003 hr

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