ChemSpider 2D Image | (1E)-3-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-dodecen-4-one | C19H28O4

(1E)-3-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-dodecen-4-one

  • Molecular FormulaC19H28O4
  • Average mass320.423 Da
  • Monoisotopic mass320.198761 Da
  • ChemSpider ID9697413

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-3-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-dodecen-4-on [German] [ACD/IUPAC Name]
(1E)-3-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1-dodecen-4-one [ACD/IUPAC Name]
(1E)-3-Hydroxy-1-(4-hydroxy-3-méthoxyphényl)-1-dodécén-4-one [French] [ACD/IUPAC Name]
1-Dodecen-4-one, 3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-, (1E)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 501.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 174.2±23.6 °C
Index of Refraction: 1.546
Molar Refractivity: 93.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 4.33
ACD/BCF (pH 5.5): 1151.73
ACD/KOC (pH 5.5): 5406.43
ACD/LogD (pH 7.4): 4.33
ACD/BCF (pH 7.4): 1148.64
ACD/KOC (pH 7.4): 5391.92
Polar Surface Area: 67 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 296.4±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-010  (Modified Grain method)
    Subcooled liquid VP: 9.74E-009 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):  5.245
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.178E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -9.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1167
   Biowin2 (Non-Linear Model)     :   0.9841
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9251  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8785  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6303
   Biowin6 (MITI Non-Linear Model):   0.5712
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0584
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.3E-006 Pa (9.74E-009 mm Hg)
  Log Koa (Koawin est  ): 13.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31 
       Octanol/air (Koa) model:  7.43 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.0156 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 109.6156 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.258 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.171 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1271
      Log Koc:  3.104 

 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 = 1.039 (BCF = 10.95)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.163E+007  hours   (2.151E+006 days)
    Half-Life from Model Lake : 5.632E+008  hours   (2.347E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       0.0292          1.55         1000       
   Water     16.5            360          1000       
   Soil      78.4            720          1000       
   Sediment  5.06            3.24e+003    0          
     Persistence Time: 723 hr

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