ChemSpider 2D Image | (5E,7E,9E)-4,11-Dihydroxy-13-(4-methoxyphenyl)-1-(1-pyrrolidinyl)-5,7,9-tridecatrien-1-one | C24H33NO4

(5E,7E,9E)-4,11-Dihydroxy-13-(4-methoxyphenyl)-1-(1-pyrrolidinyl)-5,7,9-tridecatrien-1-one

  • Molecular FormulaC24H33NO4
  • Average mass399.523 Da
  • Monoisotopic mass399.240967 Da
  • ChemSpider ID4943423

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E,7E,9E)-4,11-Dihydroxy-13-(4-methoxyphenyl)-1-(1-pyrrolidinyl)-5,7,9-tridecatrien-1-on [German] [ACD/IUPAC Name]
(5E,7E,9E)-4,11-Dihydroxy-13-(4-methoxyphenyl)-1-(1-pyrrolidinyl)-5,7,9-tridecatrien-1-one [ACD/IUPAC Name]
(5E,7E,9E)-4,11-Dihydroxy-13-(4-méthoxyphényl)-1-(1-pyrrolidinyl)-5,7,9-tridécatrién-1-one [French] [ACD/IUPAC Name]
5,7,9-Tridecatrien-1-one, 4,11-dihydroxy-13-(4-methoxyphenyl)-1-(1-pyrrolidinyl)-, (5E,7E,9E)- [ACD/Index Name]
Pyrrolidine, 1-(4,11-dihydroxy-13-(4-methoxyphenyl)-1-oxo-5,7,9-tridecatrienyl)-, (E,E,E)-
(5E,7E,9E)-4,11-DIHYDROXY-13-(4-METHOXYPHENYL)-1-(PYRROLIDIN-1-YL)TRIDECA-5,7,9-TRIEN-1-ONE
104227-11-4 [RN]

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

SM 9064 [DBID]
SM-9064 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 626.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.5±3.0 kJ/mol
Flash Point: 332.9±31.5 °C
Index of Refraction: 1.572
Molar Refractivity: 116.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 73.58
ACD/KOC (pH 5.5): 754.80
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 73.58
ACD/KOC (pH 7.4): 754.80
Polar Surface Area: 70 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 353.9±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-014  (Modified Grain method)
    Subcooled liquid VP: 2.08E-012 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):  0.7089
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.525 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.676E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -12.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2715
   Biowin2 (Non-Linear Model)     :   0.9939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4490  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7442  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3082
   Biowin6 (MITI Non-Linear Model):   0.0989
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0463
 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):  2.77E-010 Pa (2.08E-012 mm Hg)
  Log Koa (Koawin est  ): 17.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E+004 
       Octanol/air (Koa) model:  4E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 243.3933 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 249.8533 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.527 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.514 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.833750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     6.402500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.715 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     4.296 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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    :  2336
      Log Koc:  3.368 

 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 = 1.931 (BCF = 85.21)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.287E+011  hours   (1.786E+010 days)
    Half-Life from Model Lake : 4.676E+012  hours   (1.949E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       0.00928         0.862        1000       
   Water     12              900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  5.2             8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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