ChemSpider 2D Image | (3S,4R,5S)-3-(2,4-Dihydroxybenzoyl)-5-[(3E)-4,8-dimethyl-3,7-nonadien-1-yl]-4,5-dimethyldihydro-2(3H)-furanone | C24H32O5

(3S,4R,5S)-3-(2,4-Dihydroxybenzoyl)-5-[(3E)-4,8-dimethyl-3,7-nonadien-1-yl]-4,5-dimethyldihydro-2(3H)-furanone

  • Molecular FormulaC24H32O5
  • Average mass400.508 Da
  • Monoisotopic mass400.224976 Da
  • ChemSpider ID9363875
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(3S,4R,5S)-3-(2,4-Dihydroxybenzoyl)-5-[(3E)-4,8-dimethyl-3,7-nonadien-1-yl]-4,5-dimethyldihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
(3S,4R,5S)-3-(2,4-Dihydroxybenzoyl)-5-[(3E)-4,8-dimethyl-3,7-nonadien-1-yl]-4,5-dimethyldihydro-2(3H)-furanone [ACD/IUPAC Name]
(3S,4R,5S)-3-(2,4-Dihydroxybenzoyl)-5-[(3E)-4,8-diméthyl-3,7-nonadién-1-yl]-4,5-diméthyldihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
2(3H)-Furanone, 3-(2,4-dihydroxybenzoyl)-5-[(3E)-4,8-dimethyl-3,7-nonadien-1-yl]dihydro-4,5-dimethyl-, (3S,4R,5S)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 574.4±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.3±3.0 kJ/mol
Flash Point: 191.8±20.6 °C
Index of Refraction: 1.542
Molar Refractivity: 113.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.32
ACD/LogD (pH 5.5): 5.94
ACD/BCF (pH 5.5): 19332.30
ACD/KOC (pH 5.5): 40641.23
ACD/LogD (pH 7.4): 5.77
ACD/BCF (pH 7.4): 13095.37
ACD/KOC (pH 7.4): 27529.68
Polar Surface Area: 84 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 361.5±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) =  6.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-013  (Modified Grain method)
    Subcooled liquid VP: 2.11E-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):  0.06337
       log Kow used: 6.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7756 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.99E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.481E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.16  (KowWin est)
  Log Kaw used:  -9.486  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.646
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7856
   Biowin2 (Non-Linear Model)     :   0.7392
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3324  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4026  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4398
   Biowin6 (MITI Non-Linear Model):   0.0826
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2051
 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):  2.81E-009 Pa (2.11E-011 mm Hg)
  Log Koa (Koawin est  ): 15.646
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E+003 
       Octanol/air (Koa) model:  1.09E+003 
   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 = 385.9931 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.951 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 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    :  1.862E+005
      Log Koc:  5.270 

 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 = 3.204 (BCF = 1598)
       log Kow used: 6.16 (estimated)

 Volatilization from Water:
    Henry LC:  7.99E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.466E+008  hours   (6.11E+006 days)
    Half-Life from Model Lake :   1.6E+009  hours   (6.666E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.96  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       0.00394         0.216        1000       
   Water     3.49            900          1000       
   Soil      33.6            1.8e+003     1000       
   Sediment  62.9            8.1e+003     0          
     Persistence Time: 2.6e+003 hr




                    

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