ChemSpider 2D Image | 2,2'-[(3-Hydroxyphenyl)methylene]bis(3-hydroxy-5,5-dimethyl-2-cyclohexen-1-one) | C23H28O5

2,2'-[(3-Hydroxyphenyl)methylene]bis(3-hydroxy-5,5-dimethyl-2-cyclohexen-1-one)

  • Molecular FormulaC23H28O5
  • Average mass384.465 Da
  • Monoisotopic mass384.193665 Da
  • ChemSpider ID2681428

More details:

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

2,2'-[(3-Hydroxyphenyl)methylen]bis(3-hydroxy-5,5-dimethyl-2-cyclohexen-1-on) [German] [ACD/IUPAC Name]
2,2'-[(3-Hydroxyphenyl)methylene]bis(3-hydroxy-5,5-dimethyl-2-cyclohexen-1-one) [ACD/IUPAC Name]
2,2'-[(3-Hydroxyphényl)méthylène]bis(3-hydroxy-5,5-diméthyl-2-cyclohexén-1-one) [French] [ACD/IUPAC Name]
2,2'-[(3-Hydroxyphenyl)methylene]bis(3-hydroxy-5,5-dimethylcyclohex-2-en-1-one)
2-Cyclohexen-1-one, 2,2'-[(3-hydroxyphenyl)methylene]bis[3-hydroxy-5,5-dimethyl- [ACD/Index Name]
2,2'-[(3-hydroxyphenyl)methanediyl]bis(3-hydroxy-5,5-dimethylcyclohex-2-en-1-one)

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

ZINC00786557 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 578.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 317.5±26.6 °C
Index of Refraction: 1.609
Molar Refractivity: 105.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 6.05
ACD/KOC (pH 5.5): 48.24
ACD/LogD (pH 7.4): -1.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 95 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 56.3±3.0 dyne/cm
Molar Volume: 305.3±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.76E-016  (Modified Grain method)
    Subcooled liquid VP: 1.84E-013 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):  3.813
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.34606 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 :   4.21E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.969E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -14.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.954
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6982
   Biowin2 (Non-Linear Model)     :   0.0439
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1818  (months      )
   Biowin4 (Primary Survey Model) :   3.1718  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4292
   Biowin6 (MITI Non-Linear Model):   0.1364
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5313
 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):  2.45E-011 Pa (1.84E-013 mm Hg)
  Log Koa (Koawin est  ): 18.954
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E+005 
       Octanol/air (Koa) model:  2.21E+006 
   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 = 284.1179 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.105 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.043749 E-17 cm3/molecule-sec
      Half-Life =     0.054 Days (at 7E11 mol/cm3)
      Half-Life =      1.307 Hrs
   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    :  59.08
      Log Koc:  1.771 

 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 = 2.528 (BCF = 337.6)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  4.21E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.727E+013  hours   (1.136E+012 days)
    Half-Life from Model Lake : 2.975E+014  hours   (1.239E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       0.00141         0.534        1000       
   Water     8.68            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  4.12            1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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