ChemSpider 2D Image | (10)-SHOGAOL | C21H32O3

(10)-SHOGAOL

  • Molecular FormulaC21H32O3
  • Average mass332.477 Da
  • Monoisotopic mass332.235138 Da
  • ChemSpider ID4946680

  • Double-bond stereo - Double-bond stereo

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

(10)-SHOGAOL
(4E)-1-(4-Hydroxy-3-methoxyphenyl)-4-tetradecen-3-on [German] [ACD/IUPAC Name]
(4E)-1-(4-Hydroxy-3-methoxyphenyl)-4-tetradecen-3-one [ACD/IUPAC Name]
(4E)-1-(4-Hydroxy-3-méthoxyphényl)-4-tétradécén-3-one [French] [ACD/IUPAC Name]
(4E)-1-(4-hydroxy-3-methoxyphenyl)tetradec-4-en-3-one
104186-05-2 [RN]
36752-54-2 [RN]
4-Tetradecen-3-one, 1-(4-hydroxy-3-methoxyphenyl)-, (4E)- [ACD/Index Name]
(E)-1-(4-Hydroxy-3-methoxyphenyl)tetradec-4-en-3-one
(E)-1-(4-Hydroxy-3-methoxy-phenyl)-tetradec-4-en-3-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UP39BHE708 [DBID]
UNII:UP39BHE708 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 476.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.9±3.0 kJ/mol
    Flash Point: 158.9±19.4 °C
    Index of Refraction: 1.512
    Molar Refractivity: 100.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 1
    ACD/LogP: 5.97
    ACD/LogD (pH 5.5): 6.12
    ACD/BCF (pH 5.5): 26372.43
    ACD/KOC (pH 5.5): 50844.11
    ACD/LogD (pH 7.4): 6.12
    ACD/BCF (pH 7.4): 26308.75
    ACD/KOC (pH 7.4): 50721.33
    Polar Surface Area: 47 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 37.5±3.0 dyne/cm
    Molar Volume: 333.5±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) =  6.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.92E-009  (Modified Grain method)
    Subcooled liquid VP: 2.24E-007 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):  0.03333
       log Kow used: 6.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.023319 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-010  atm-m3/mole
   Group Method:   7.56E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.040E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.29  (KowWin est)
  Log Kaw used:  -7.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0069
   Biowin2 (Non-Linear Model)     :   0.9681
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6637  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6632  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5271
   Biowin6 (MITI Non-Linear Model):   0.4425
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0952
 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):  2.99E-005 Pa (2.24E-007 mm Hg)
  Log Koa (Koawin est  ): 14.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.1 
       Octanol/air (Koa) model:  44.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.784 
       Mackay model           :  0.889 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.9628 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 110.8028 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.235 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.158 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.837 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.646E+004
      Log Koc:  4.937 

 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 = 2.646 (BCF = 442.3)
       log Kow used: 6.29 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.412E+006  hours   (5.884E+004 days)
    Half-Life from Model Lake : 1.541E+007  hours   (6.419E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.06  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.29  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       0.011           2.35         1000       
   Water     2.69            900          1000       
   Soil      41.4            1.8e+003     1000       
   Sediment  55.9            8.1e+003     0          
     Persistence Time: 3.34e+003 hr

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