ChemSpider 2D Image | (3R,4S,5S)-5-[(6E,8E,10S)-13-(3-Furyl)-6,10-dimethyl-2-methylene-6,8-tridecadien-1-yl]-4-hydroxy-3-methyldihydro-2(3H)-furanone | C25H36O4

(3R,4S,5S)-5-[(6E,8E,10S)-13-(3-Furyl)-6,10-dimethyl-2-methylene-6,8-tridecadien-1-yl]-4-hydroxy-3-methyldihydro-2(3H)-furanone

  • Molecular FormulaC25H36O4
  • Average mass400.551 Da
  • Monoisotopic mass400.261353 Da
  • ChemSpider ID4580815
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(3R,4S,5S)-5-[(6E,8E,10S)-13-(3-Furyl)-6,10-dimethyl-2-methylen-6,8-tridecadien-1-yl]-4-hydroxy-3-methyldihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
(3R,4S,5S)-5-[(6E,8E,10S)-13-(3-Furyl)-6,10-dimethyl-2-methylene-6,8-tridecadien-1-yl]-4-hydroxy-3-methyldihydro-2(3H)-furanone [ACD/IUPAC Name]
(3R,4S,5S)-5-[(6E,8E,10S)-13-(3-Furyl)-6,10-diméthyl-2-méthylène-6,8-tridécadién-1-yl]-4-hydroxy-3-méthyldihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
2(3H)-Furanone, 5-[(6E,8E,10S)-13-(3-furanyl)-6,10-dimethyl-2-methylene-6,8-tridecadien-1-yl]dihydro-4-hydroxy-3-methyl-, (3R,4S,5S)- [ACD/Index Name]
okinonellin B

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

NSC701649 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 562.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.0±3.0 kJ/mol
Flash Point: 294.1±30.1 °C
Index of Refraction: 1.515
Molar Refractivity: 116.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.28
ACD/LogD (pH 5.5): 5.29
ACD/BCF (pH 5.5): 6182.56
ACD/KOC (pH 5.5): 18001.56
ACD/LogD (pH 7.4): 5.29
ACD/BCF (pH 7.4): 6182.54
ACD/KOC (pH 7.4): 18001.50
Polar Surface Area: 60 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 387.7±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) =  8.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-012  (Modified Grain method)
    Subcooled liquid VP: 9.93E-011 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):  0.0009624
       log Kow used: 8.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012318 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.269E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.21  (KowWin est)
  Log Kaw used:  -6.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9444
   Biowin2 (Non-Linear Model)     :   0.9567
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5393  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5597  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3096
   Biowin6 (MITI Non-Linear Model):   0.0447
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2347
 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):  1.32E-008 Pa (9.93E-011 mm Hg)
  Log Koa (Koawin est  ): 14.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  227 
       Octanol/air (Koa) model:  39.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 363.9209 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.161 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   101.199997 E-17 cm3/molecule-sec
      Half-Life =     0.011 Days (at 7E11 mol/cm3)
      Half-Life =     16.307 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    :  1.467E+005
      Log Koc:  5.166 

 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 = 3.156 (BCF = 1431)
       log Kow used: 8.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.803E+004  hours   (2001 days)
    Half-Life from Model Lake : 5.241E+005  hours   (2.184E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00301         0.196        1000       
   Water     1.92            900          1000       
   Soil      28.2            1.8e+003     1000       
   Sediment  69.9            8.1e+003     0          
     Persistence Time: 3.1e+003 hr




                    

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