ChemSpider 2D Image | (4Z)-1-Hydroxy-5-methoxy-6-[2-(2,4-pentadiynoyl)phenyl]-4-hexen-3-one | C18H16O4

(4Z)-1-Hydroxy-5-methoxy-6-[2-(2,4-pentadiynoyl)phenyl]-4-hexen-3-one

  • Molecular FormulaC18H16O4
  • Average mass296.317 Da
  • Monoisotopic mass296.104858 Da
  • ChemSpider ID4947828

  • Double-bond stereo - Double-bond stereo

More details:

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

(4Z)-1-Hydroxy-5-methoxy-6-[2-(2,4-pentadiynoyl)phenyl]-4-hexen-3-on [German] [ACD/IUPAC Name]
(4Z)-1-Hydroxy-5-methoxy-6-[2-(2,4-pentadiynoyl)phenyl]-4-hexen-3-one [ACD/IUPAC Name]
(4Z)-1-Hydroxy-5-méthoxy-6-[2-(2,4-pentadiynoyl)phényl]-4-hexén-3-one [French] [ACD/IUPAC Name]
4-Hexen-3-one, 1-hydroxy-5-methoxy-6-(2-(1-oxo-2,4-pentadiynyl)phenyl)-
4-Hexen-3-one, 1-hydroxy-5-methoxy-6-[2-(1-oxo-2,4-pentadiyn-1-yl)phenyl]-, (4Z)- [ACD/Index Name]
75217-61-7 [RN]
Peniophorin A

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 517.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.1±3.0 kJ/mol
Flash Point: 188.9±26.4 °C
Index of Refraction: 1.577
Molar Refractivity: 81.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 49.52
ACD/KOC (pH 5.5): 568.47
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 49.52
ACD/KOC (pH 7.4): 568.47
Polar Surface Area: 64 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 247.3±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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-010  (Modified Grain method)
    Subcooled liquid VP: 1.26E-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):  5339
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5378.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.98E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.994E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -12.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.662
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4862
   Biowin2 (Non-Linear Model)     :   0.0210
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5758  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4270  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3113
   Biowin6 (MITI Non-Linear Model):   0.0996
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6768
 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):  1.68E-006 Pa (1.26E-008 mm Hg)
  Log Koa (Koawin est  ): 13.662
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79 
       Octanol/air (Koa) model:  11.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.9890 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.898 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.693500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.831 Hrs
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = -1.385 (BCF = 0.04123)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  5.98E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.685E+011  hours   (7.022E+009 days)
    Half-Life from Model Lake : 1.839E+012  hours   (7.661E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       6.79e-006       1.31         1000       
   Water     40.1            900          1000       
   Soil      59.9            1.8e+003     1000       
   Sediment  0.0855          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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