ChemSpider 2D Image | MFCD00674075 | C29H24O6

MFCD00674075

  • Molecular FormulaC29H24O6
  • Average mass468.497 Da
  • Monoisotopic mass468.157288 Da
  • ChemSpider ID100079

More details:






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

[Methylenbis(6-hydroxy-4-methoxy-3,1-phenylen)]bis(phenylmethanon) [German] [ACD/IUPAC Name]
[Methylenebis(6-hydroxy-4-methoxy-3,1-phenylene)]bis(phenylmethanone) [ACD/IUPAC Name]
[Méthylènebis(6-hydroxy-4-méthoxy-3,1-phénylène)]bis(phénylméthanone) [French] [ACD/IUPAC Name]
138370-37-3 [RN]
68716-15-4 [RN]
Bis(5-benzoyl-4-hydroxy-2-methoxyphenyl)methane
Methanone, 1,1'-[methylenebis(6-hydroxy-4-methoxy-3,1-phenylene)]bis[1-phenyl- [ACD/Index Name]
MFCD00674075
(Methylenebis(2-hydroxy-4-methoxy-5,1-phenylene))bis(phenylmethanone)
[5-[(5-benzoyl-4-hydroxy-2-methoxyphenyl)methyl]-2-hydroxy-4-methoxyphenyl]-phenylmethanone
More...

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

463329_ALDRICH [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-38680]
    • Safety:

      20/21/22 Novochemy [NC-38680]
      20/21/36/37/39 Novochemy [NC-38680]
      GHS07; GHS09 Novochemy [NC-38680]
      H332; H403 Novochemy [NC-38680]
      P332+P313; P305+P351+P338 Novochemy [NC-38680]
      R52/53 Novochemy [NC-38680]
      Warning Novochemy [NC-38680]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 661.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.8±3.0 kJ/mol
Flash Point: 220.8±25.0 °C
Index of Refraction: 1.634
Molar Refractivity: 132.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.05
ACD/LogD (pH 5.5): 5.95
ACD/BCF (pH 5.5): 19543.69
ACD/KOC (pH 5.5): 41022.29
ACD/LogD (pH 7.4): 5.93
ACD/BCF (pH 7.4): 18716.82
ACD/KOC (pH 7.4): 39286.69
Polar Surface Area: 93 Å2
Polarizability: 52.4±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 369.9±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) =  7.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.19E-017  (Modified Grain method)
    Subcooled liquid VP: 4.82E-014 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):  0.003894
       log Kow used: 7.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.61561 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.297E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.08  (KowWin est)
  Log Kaw used:  -12.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.894
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3445
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0846  (months      )
   Biowin4 (Primary Survey Model) :   3.3022  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1329
   Biowin6 (MITI Non-Linear Model):   0.0161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6108
 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):  6.43E-012 Pa (4.82E-014 mm Hg)
  Log Koa (Koawin est  ): 19.894
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.67E+005 
       Octanol/air (Koa) model:  1.92E+007 
   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 = 202.8732 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  6.911E+005
      Log Koc:  5.840 

 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 = 3.862 (BCF = 7272)
       log Kow used: 7.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.379E+011  hours   (1.408E+010 days)
    Half-Life from Model Lake : 3.687E+012  hours   (1.536E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  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       0.0117          1.27         1000       
   Water     1.52            1.44e+003    1000       
   Soil      31.6            2.88e+003    1000       
   Sediment  66.8            1.3e+004     0          
     Persistence Time: 4.69e+003 hr




                    

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