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ChemSpider 2D Image | Moscatilin | C17H20O5

Moscatilin

  • Molecular FormulaC17H20O5
  • Average mass304.338 Da
  • Monoisotopic mass304.131073 Da
  • ChemSpider ID153399

More details:

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

108853-14-1 [RN]
4,4'-Dihydroxy-3,3',5-trimethoxybibenzyl
4-[2-(4-Hydroxy-3-methoxyphenyl)ethyl]-2,6-dimethoxyphenol [ACD/IUPAC Name]
4-[2-(4-Hydroxy-3-methoxyphenyl)ethyl]-2,6-dimethoxyphenol [German] [ACD/IUPAC Name]
4-[2-(4-Hydroxy-3-méthoxyphényl)éthyl]-2,6-diméthoxyphénol [French] [ACD/IUPAC Name]
Moscatilin
Phenol, 4-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2,6-dimethoxy- [ACD/Index Name]
4-(4-hydroxy-3-methoxyphenethyl)-2,6-dimethoxyphenol
67884-30-4 [RN]
Dendrophenol
More...

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

  • Gas Chromatography

    • Retention Index (Normal Alkane):

      2569.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 0.5 min; CAS no: 108853141; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Guillen, M.D.; Ibargoitia, M.L., New components with potential antioxidant and organoleptic properties, detected for the first time in liquid smoke flavoring preparations, J. Agric. Food Chem., 46, 1998, 1276-1285.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 459.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 231.7±27.3 °C
Index of Refraction: 1.582
Molar Refractivity: 84.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 56.10
ACD/KOC (pH 5.5): 621.57
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 55.88
ACD/KOC (pH 7.4): 619.16
Polar Surface Area: 68 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 251.8±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-009  (Modified Grain method)
    Subcooled liquid VP: 4.6E-008 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):  19.29
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.403 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-015  atm-m3/mole
   Group Method:   1.51E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.201E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -13.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3393
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3153  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5823  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4518
   Biowin6 (MITI Non-Linear Model):   0.2879
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5721
 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):  6.13E-006 Pa (4.6E-008 mm Hg)
  Log Koa (Koawin est  ): 16.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.489 
       Octanol/air (Koa) model:  7.46E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.946 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.0664 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.215E+004
      Log Koc:  4.965 

 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 = 1.805 (BCF = 63.86)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.764E+008  hours   (2.818E+007 days)
    Half-Life from Model Lake : 7.379E+009  hours   (3.075E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       0.00028         1.25         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.488           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

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