ChemSpider 2D Image | 3,3'-[(4-Methoxyphenyl)methylene]bis(2-hydroxy-6-isopropyl-2,4,6-cycloheptatrien-1-one) | C28H30O5

3,3'-[(4-Methoxyphenyl)methylene]bis(2-hydroxy-6-isopropyl-2,4,6-cycloheptatrien-1-one)

  • Molecular FormulaC28H30O5
  • Average mass446.535 Da
  • Monoisotopic mass446.209320 Da
  • ChemSpider ID115309

More details:

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

2,4,6-Cycloheptatrien-1-one, 3,3'-[(4-methoxyphenyl)methylene]bis[2-hydroxy-6-(1-methylethyl)- [ACD/Index Name]
3,3'-[(4-Methoxyphenyl)methylen]bis(2-hydroxy-6-isopropyl-2,4,6-cycloheptatrien-1-on) [German] [ACD/IUPAC Name]
3,3'-[(4-Methoxyphenyl)methylene]bis(2-hydroxy-6-isopropyl-2,4,6-cycloheptatrien-1-one) [ACD/IUPAC Name]
3,3'-[(4-Méthoxyphényl)méthylène]bis(2-hydroxy-6-isopropyl-2,4,6-cycloheptatrién-1-one) [French] [ACD/IUPAC Name]
2,4,6-Cycloheptatrien-1-one, 3,3'-((4-methoxyphenyl)methylene)bis(2-hydroxy-6-(1-methylethyl)-
2-hydroxy-3-[2-hydroxy-5-isopropyl-3-oxo-1,4,6-cycloheptatrienyl(4-methoxyphenyl)methyl]-6-isopropyl-2,4,6-cycloheptatrien-1-one
2-hydroxy-7-[6-hydroxy-4-isopropyl-7-oxo-1,3,5-cycloheptatrienyl(4-methoxyphenyl)methyl]-4-isopropyl-2,4,6-cycloheptatrien-1-one
3,3'-((4-Methoxyphenyl)methylene)bis(2-hydroxy-6-isopropylcyclohepta-2,4,6-trienone)
3,3'-[(4-methoxyphenyl)methanediyl]bis[2-hydroxy-6-(propan-2-yl)cyclohepta-2,4,6-trien-1-one]
92832-17-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Jci 3661 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 656.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.6±3.0 kJ/mol
Flash Point: 218.2±25.0 °C
Index of Refraction: 1.618
Molar Refractivity: 127.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.80
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 999.74
ACD/KOC (pH 5.5): 4818.48
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 120.11
ACD/KOC (pH 7.4): 578.90
Polar Surface Area: 84 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 362.9±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) =  6.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-017  (Modified Grain method)
    Subcooled liquid VP: 5.54E-015 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):  0.01076
       log Kow used: 6.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0772e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.007E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.05  (KowWin est)
  Log Kaw used:  -8.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0527
   Biowin2 (Non-Linear Model)     :   0.6948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3544  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4265  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0976
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1379
 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):  7.39E-013 Pa (5.54E-015 mm Hg)
  Log Koa (Koawin est  ): 14.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.06E+006 
       Octanol/air (Koa) model:  204 
   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 = 239.8816 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.535 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    70.719994 E-17 cm3/molecule-sec
      Half-Life =     0.016 Days (at 7E11 mol/cm3)
      Half-Life =     23.335 Min
   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    :  282.9
      Log Koc:  2.452 

 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 = 3.955 (BCF = 9023)
       log Kow used: 6.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.31E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.738E+007  hours   (1.557E+006 days)
    Half-Life from Model Lake : 4.078E+008  hours   (1.699E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.36  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.59  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       0.00539         0.285        1000       
   Water     3.89            900          1000       
   Soil      35              1.8e+003     1000       
   Sediment  61.2            8.1e+003     0          
     Persistence Time: 2.5e+003 hr

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