ChemSpider 2D Image | 2-Hydroxy-2,4-dimethyl-5-[(2Z,4S,6S,8S)-4,6,8-trimethyl-2-undecen-2-yl]-3(2H)-furanone | C20H34O3

2-Hydroxy-2,4-dimethyl-5-[(2Z,4S,6S,8S)-4,6,8-trimethyl-2-undecen-2-yl]-3(2H)-furanone

  • Molecular FormulaC20H34O3
  • Average mass322.482 Da
  • Monoisotopic mass322.250793 Da
  • ChemSpider ID8263055

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 4 defined stereocentres

More details:

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

2-Hydroxy-2,4-dimethyl-5-[(2Z,4S,6S,8S)-4,6,8-trimethyl-2-undecen-2-yl]-3(2H)-furanon [German] [ACD/IUPAC Name]
2-Hydroxy-2,4-dimethyl-5-[(2Z,4S,6S,8S)-4,6,8-trimethyl-2-undecen-2-yl]-3(2H)-furanone [ACD/IUPAC Name]
2-Hydroxy-2,4-diméthyl-5-[(2Z,4S,6S,8S)-4,6,8-triméthyl-2-undécén-2-yl]-3(2H)-furanone [French] [ACD/IUPAC Name]
3(2H)-Furanone, 2-hydroxy-2,4-dimethyl-5-[(1Z,3S,5S,7S)-1,3,5,7-tetramethyl-1-decen-1-yl]- [ACD/Index Name]
(Z)-Siphonarienfuranone
128008-16-2 [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: 432.5±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 79.5±6.0 kJ/mol
Flash Point: 141.0±21.9 °C
Index of Refraction: 1.493
Molar Refractivity: 95.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.08
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 388.82
ACD/KOC (pH 5.5): 2485.12
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 388.13
ACD/KOC (pH 7.4): 2480.67
Polar Surface Area: 47 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 327.7±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) =  6.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-008  (Modified Grain method)
    Subcooled liquid VP: 2.95E-007 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):  0.06793
       log Kow used: 6.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.090446 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.76E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.212E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.60  (KowWin est)
  Log Kaw used:  -2.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.999
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0696
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2432  (months      )
   Biowin4 (Primary Survey Model) :   3.1971  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0057
   Biowin6 (MITI Non-Linear Model):   0.0167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1714
 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):  3.93E-005 Pa (2.95E-007 mm Hg)
  Log Koa (Koawin est  ): 8.999
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0763 
       Octanol/air (Koa) model:  0.000245 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.734 
       Mackay model           :  0.859 
       Octanol/air (Koa) model:  0.0192 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 348.7057 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.085 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1112.231201 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.484 Min
   Fraction sorbed to airborne particulates (phi): 0.796 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  165
      Log Koc:  2.217 

 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 = 2.401e+004)
       log Kow used: 6.60 (estimated)

 Volatilization from Water:
    Henry LC:  9.76E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      12.61  hours
    Half-Life from Model Lake :      288.1  hours   (12 days)

 Removal In Wastewater Treatment:
    Total removal:              93.56  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.76  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000283        0.0239       1000       
   Water     1.82            1.44e+003    1000       
   Soil      32.7            2.88e+003    1000       
   Sediment  65.5            1.3e+004     0          
     Persistence Time: 4.24e+003 hr

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