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ChemSpider 2D Image | {Methylenebis[3-(hydroxymethoxy)-2,1-phenylene]}bis(phenylmethanone) | C29H24O6

{Methylenebis[3-(hydroxymethoxy)-2,1-phenylene]}bis(phenylmethanone)

  • Molecular FormulaC29H24O6
  • Average mass468.497 Da
  • Monoisotopic mass468.157288 Da
  • ChemSpider ID150002

More details:






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

{Methylenbis[3-(hydroxymethoxy)-2,1-phenylen]}bis(phenylmethanon) [German] [ACD/IUPAC Name]
{Methylenebis[3-(hydroxymethoxy)-2,1-phenylene]}bis(phenylmethanone) [ACD/IUPAC Name]
{Méthylènebis[3-(hydroxyméthoxy)-2,1-phénylène]}bis(phénylméthanone) [French] [ACD/IUPAC Name]
Methanone, 1,1'-[methylenebis[3-(hydroxymethoxy)-2,1-phenylene]]bis[1-phenyl- [ACD/Index Name]
260-753-8 [EINECS]
3-BENZOYL-2-{[2-BENZOYL-6-(HYDROXYMETHOXY)PHENYL]METHYL}PHENOXYMETHANOL
57472-50-1 [RN]
94765-82-9 [RN]
Methylene(bis(hydroxymethoxyphenylene))bis(phenyl) ketone
Methylene[bis(hydroxymethoxyphenylene)]bis(phenyl) ketone

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

Density: 1.3±0.1 g/cm3
Boiling Point: 726.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.3±3.0 kJ/mol
Flash Point: 245.1±26.4 °C
Index of Refraction: 1.634
Molar Refractivity: 131.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 230.87
ACD/KOC (pH 5.5): 1711.24
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 230.87
ACD/KOC (pH 7.4): 1711.23
Polar Surface Area: 93 Å2
Polarizability: 52.2±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 368.1±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.4E-019  (Modified Grain method)
    Subcooled liquid VP: 6.23E-016 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):  0.4701
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2118 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.102E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -16.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4303
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2917  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4817  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4412
   Biowin6 (MITI Non-Linear Model):   0.1169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4865
 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):  8.31E-014 Pa (6.23E-016 mm Hg)
  Log Koa (Koawin est  ): 20.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.61E+007 
       Octanol/air (Koa) model:  1.87E+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 =  66.7364 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.923 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  820.1
      Log Koc:  2.914 

 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 = 0.861 (BCF = 7.261)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.34E+015  hours   (1.808E+014 days)
    Half-Life from Model Lake : 4.735E+016  hours   (1.973E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       0.0059          3.85         1000       
   Water     11.2            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  2.41            8.1e+003     0          
     Persistence Time: 1.84e+003 hr




                    

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