ChemSpider 2D Image | strigol | C19H22O6

strigol

  • Molecular FormulaC19H22O6
  • Average mass346.374 Da
  • Monoisotopic mass346.141632 Da
  • ChemSpider ID4444750
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


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

(3E,3aR,5S,8bS)-5-Hydroxy-8,8-dimethyl-3-({[(2R)-4-methyl-5-oxo-2,5-dihydro-2-furanyl]oxy}methylen)-3,3a,4,5,6,7,8,8b-octahydro-2H-indeno[1,2-b]furan-2-on [German] [ACD/IUPAC Name]
(3E,3aR,5S,8bS)-5-Hydroxy-8,8-dimethyl-3-({[(2R)-4-methyl-5-oxo-2,5-dihydro-2-furanyl]oxy}methylene)-3,3a,4,5,6,7,8,8b-octahydro-2H-indeno[1,2-b]furan-2-one [ACD/IUPAC Name]
(3E,3aR,5S,8bS)-5-Hydroxy-8,8-diméthyl-3-({[(2R)-4-méthyl-5-oxo-2,5-dihydro-2-furanyl]oxy}méthylène)-3,3a,4,5,6,7,8,8b-octahydro-2H-indéno[1,2-b]furan-2-one [French] [ACD/IUPAC Name]
(3E,3aR,5S,8bS)-5-hydroxy-8,8-dimethyl-3-({[(2R)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]oxy}methylidene)-3,3a,4,5,6,7,8,8b-octahydro-2H-indeno[1,2-b]furan-2-one
11017-56-4 [RN]
2H-Indeno[1,2-b]furan-2-one, 3-[[[(2R)-2,5-dihydro-4-methyl-5-oxo-2-furanyl]oxy]methylene]-3,3a,4,5,6,7,8,8b-octahydro-5-hydroxy-8,8-dimethyl-, (3E,3aR,5S,8bS)- [ACD/Index Name]
7I81Q4NS29
strigol
(?)-strigol
(??)-strigol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C09190 [DBID]
  • Miscellaneous
    • Chemical Class:

      A strigolactone in which the tricyclic lactone moiety bears a hydroxy substitutuent at the position <ital>para</ital> to the <ital>gem</ital>-dimethyl group. ChEBI CHEBI:9290

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

Density: 1.3±0.1 g/cm3
Boiling Point: 643.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.8±6.0 kJ/mol
Flash Point: 235.6±25.0 °C
Index of Refraction: 1.595
Molar Refractivity: 87.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.05
ACD/LogD (pH 5.5): 0.97
ACD/BCF (pH 5.5): 3.21
ACD/KOC (pH 5.5): 80.17
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 3.21
ACD/KOC (pH 7.4): 80.17
Polar Surface Area: 82 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 53.5±5.0 dyne/cm
Molar Volume: 257.9±5.0 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) =  0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.66E-013  (Modified Grain method)
    Subcooled liquid VP: 5.35E-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):  3954
       log Kow used: 0.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  956.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.78E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.371E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.85  (KowWin est)
  Log Kaw used:  -10.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.407
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5584
   Biowin2 (Non-Linear Model)     :   0.9015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6533  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7722  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7219
   Biowin6 (MITI Non-Linear Model):   0.2732
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1331
 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):  7.13E-009 Pa (5.35E-011 mm Hg)
  Log Koa (Koawin est  ): 11.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  421 
       Octanol/air (Koa) model:  0.0627 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.834 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.3927 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   101.806252 E-17 cm3/molecule-sec
      Half-Life =     0.011 Days (at 7E11 mol/cm3)
      Half-Life =     16.210 Min
   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    :  18.46
      Log Koc:  1.266 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.85 (estimated)

 Volatilization from Water:
    Henry LC:  6.78E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.607E+009  hours   (6.697E+007 days)
    Half-Life from Model Lake : 1.753E+010  hours   (7.305E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0156          0.222        1000       
   Water     48.8            900          1000       
   Soil      51.1            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 646 hr




                    

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