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ChemSpider 2D Image | (1E,6E)-1-(4-Hydroxy-5-methoxy-1,5-cyclohexadien-1-yl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione | C21H22O6

(1E,6E)-1-(4-Hydroxy-5-methoxy-1,5-cyclohexadien-1-yl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione

  • Molecular FormulaC21H22O6
  • Average mass370.396 Da
  • Monoisotopic mass370.141632 Da
  • ChemSpider ID5037497
  • Double-bond stereo - Double-bond stereo


More details:






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

(1E,6E)-1-(4-Hydroxy-5-methoxy-1,5-cyclohexadien-1-yl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadien-3,5-dion [German] [ACD/IUPAC Name]
(1E,6E)-1-(4-Hydroxy-5-methoxy-1,5-cyclohexadien-1-yl)-7-(4-hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5-dione [ACD/IUPAC Name]
(1E,6E)-1-(4-Hydroxy-5-méthoxy-1,5-cyclohexadién-1-yl)-7-(4-hydroxy-3-méthoxyphényl)-1,6-heptadiène-3,5-dione [French] [ACD/IUPAC Name]
1,6-Heptadiene-3,5-dione, 1-(4-hydroxy-5-methoxy-1,5-cyclohexadien-1-yl)-7-(4-hydroxy-3-methoxyphenyl)-, (1E,6E)- [ACD/Index Name]
STO155

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

Density: 1.3±0.1 g/cm3
Boiling Point: 628.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.8±3.0 kJ/mol
Flash Point: 222.6±25.0 °C
Index of Refraction: 1.606
Molar Refractivity: 100.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.25
ACD/KOC (pH 5.5): 184.00
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 8.98
ACD/KOC (pH 7.4): 161.24
Polar Surface Area: 93 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 57.0±5.0 dyne/cm
Molar Volume: 290.2±5.0 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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.25E-013  (Modified Grain method)
    Subcooled liquid VP: 5.29E-011 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):  122.6
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3701.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.690E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -18.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.662
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6440
   Biowin2 (Non-Linear Model)     :   0.0902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4852  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5054  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4119
   Biowin6 (MITI Non-Linear Model):   0.0638
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7546
 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):  7.05E-009 Pa (5.29E-011 mm Hg)
  Log Koa (Koawin est  ): 20.662
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  425 
       Octanol/air (Koa) model:  1.13E+008 
   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 = 309.4003 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 316.2403 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   24.890 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   24.352 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.002499 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.052500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   137.491 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   126.431 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   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    :  37.35
      Log Koc:  1.572 

 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 = 1.184 (BCF = 15.28)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.512E+016  hours   (3.13E+015 days)
    Half-Life from Model Lake : 8.195E+017  hours   (3.415E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       3.07e-009       0.609        1000       
   Water     16.5            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  0.124           8.1e+003     0          
     Persistence Time: 1.63e+003 hr




                    

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