ChemSpider 2D Image | 1,4-Phenylenebis[(4-methoxy-3-methylphenyl)methanone] | C24H22O4

1,4-Phenylenebis[(4-methoxy-3-methylphenyl)methanone]

  • Molecular FormulaC24H22O4
  • Average mass374.429 Da
  • Monoisotopic mass374.151794 Da
  • ChemSpider ID1046391

More details:

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

1,4-Phenylenbis[(4-methoxy-3-methylphenyl)methanon] [German] [ACD/IUPAC Name]
1,4-Phenylenebis[(4-methoxy-3-methylphenyl)methanone] [ACD/IUPAC Name]
1,4-Phénylènebis[(4-méthoxy-3-méthylphényl)méthanone] [French] [ACD/IUPAC Name]
Methanone, 1,1'-(1,4-phenylene)bis[1-(4-methoxy-3-methylphenyl)- [ACD/Index Name]
(1,4-Phenylene)bis[(4-methoxy-3-methylphenyl)methanone]
[4-(4-methoxy-3-methylbenzoyl)phenyl]-(4-methoxy-3-methylphenyl)methanone
[4-(4-Methoxy-3-methyl-benzoyl)-phenyl]-(4-methoxy-3-methyl-phenyl)-methanone
[4-(4-METHOXY-3-METHYLBENZOYL)PHENYL](4-METHOXY-3-METHYLPHENYL)METHANONE
170167-33-6 [RN]
4-methoxy-3-methylphenyl 4-[(4-methoxy-3-methylphenyl)carbonyl]phenyl ketone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0809/0037861 [DBID]
ZINC01054549 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 556.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.7±3.0 kJ/mol
    Flash Point: 241.9±30.2 °C
    Index of Refraction: 1.582
    Molar Refractivity: 108.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.59
    ACD/LogD (pH 5.5): 4.76
    ACD/BCF (pH 5.5): 2462.94
    ACD/KOC (pH 5.5): 9315.33
    ACD/LogD (pH 7.4): 4.76
    ACD/BCF (pH 7.4): 2462.94
    ACD/KOC (pH 7.4): 9315.33
    Polar Surface Area: 53 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 43.0±3.0 dyne/cm
    Molar Volume: 326.2±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) =  5.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3E-010  (Modified Grain method)
    Subcooled liquid VP: 3.93E-008 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):  0.07893
       log Kow used: 5.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24327 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.684E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.56  (KowWin est)
  Log Kaw used:  -9.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9561
   Biowin2 (Non-Linear Model)     :   0.9196
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0608  (months      )
   Biowin4 (Primary Survey Model) :   3.2803  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3900
   Biowin6 (MITI Non-Linear Model):   0.1075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4487
 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):  5.24E-006 Pa (3.93E-008 mm Hg)
  Log Koa (Koawin est  ): 15.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.573 
       Octanol/air (Koa) model:  731 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.7411 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.530 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9718
      Log Koc:  3.988 

 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 = 2.739 (BCF = 548.7)
       log Kow used: 5.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.802E+008  hours   (1.584E+007 days)
    Half-Life from Model Lake : 4.147E+009  hours   (1.728E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              88.99  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.24  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       0.000295        5.06         1000       
   Water     3.81            1.44e+003    1000       
   Soil      59.6            2.88e+003    1000       
   Sediment  36.6            1.3e+004     0          
     Persistence Time: 4.4e+003 hr

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