ChemSpider 2D Image | 6-Hydroxytremetone | C13H14O3

6-Hydroxytremetone

  • Molecular FormulaC13H14O3
  • Average mass218.249 Da
  • Monoisotopic mass218.094299 Da
  • ChemSpider ID161731

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

1-[(2R)-6-Hydroxy-2-isopropenyl-2,3-dihydro-1-benzofuran-5-yl]ethanon [German] [ACD/IUPAC Name]
1-[(2R)-6-Hydroxy-2-isopropenyl-2,3-dihydro-1-benzofuran-5-yl]ethanone [ACD/IUPAC Name]
1-[(2R)-6-Hydroxy-2-isopropényl-2,3-dihydro-1-benzofuran-5-yl]éthanone [French] [ACD/IUPAC Name]
6-Hydroxytremetone
Ethanone, 1-[(2R)-2,3-dihydro-6-hydroxy-2-(1-methylethenyl)-5-benzofuranyl]- [ACD/Index Name]
21491-62-3 [RN]
2R-()-6-hydroxytremetone
6906-88-3 [RN]
ETHANONE,1-[(2R)-2,3-DIHYDRO-6-HYDROXY-2-(1-METHYLETHENYL)-5-BENZOFURANYL]-
hydroxytremetone

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

C08744 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 370.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 142.0±21.4 °C
Index of Refraction: 1.570
Molar Refractivity: 60.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 318.91
ACD/KOC (pH 5.5): 2156.41
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 318.21
ACD/KOC (pH 7.4): 2151.66
Polar Surface Area: 47 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 185.1±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.69E-006  (Modified Grain method)
    Subcooled liquid VP: 7.3E-005 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):  75.15
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1851 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.61E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.703E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -5.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.317
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9529
   Biowin2 (Non-Linear Model)     :   0.9605
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6178  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5589  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4264
   Biowin6 (MITI Non-Linear Model):   0.2595
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1235
 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):  0.00973 Pa (7.3E-005 mm Hg)
  Log Koa (Koawin est  ): 9.317
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000308 
       Octanol/air (Koa) model:  0.000509 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.011 
       Mackay model           :  0.0241 
       Octanol/air (Koa) model:  0.0392 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 261.8290 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.413 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0175 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  516.6
      Log Koc:  2.713 

 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 = 1.390 (BCF = 24.57)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  7.61E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.137E+004  hours   (473.6 days)
    Half-Life from Model Lake : 1.241E+005  hours   (5172 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       0.0386          0.94         1000       
   Water     17.1            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  2.58            8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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